N-(4-Chloro-3-methyl-5-isothiazolyl)-2-(2,2-dimethylpropyl)-5-benzoxazoleacetamide - CAS 257631-48-4

Catalog:	BB062485
Product Name:	N-(4-Chloro-3-methyl-5-isothiazolyl)-2-(2,2-dimethylpropyl)-5-benzoxazoleacetamide
CAS:	257631-48-4
Synonyms:	N-(4-chloro-3-methylisothiazol-5-yl)-[2-(2,2-dimethylpropyl)benzoxazol-5-yl]acetamide; N-(4-CHLORO-3-METHYLISOTHIAZOL-5-YL)-2-(2-NEOPENTYLBENZO[D]OXAZOL-5-YL)ACETAMIDE

Technical Data

IUPAC Name:	N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]acetamide
Description:	N-(4-Chloro-3-methyl-5-isothiazolyl)-2-(2,2-dimethylpropyl)-5-benzoxazoleacetamide is a useful intermediate in the preparation of isothiazolinylidene benzoxazolealkanamides and related compounds for use as agrochemical fungicides/insecticides.
Molecular Weight:	377.89
Molecular Formula:	C18H20ClN3O2S
Canonical SMILES:	CC1=NSC(=C1Cl)NC(=O)CC2=CC3=C(C=C2)OC(=N3)CC(C)(C)C
InChI:	InChI=1S/C18H20ClN3O2S/c1-10-16(19)17(25-22-10)21-14(23)8-11-5-6-13-12(7-11)20-15(24-13)9-18(2,3)4/h5-7H,8-9H2,1-4H3,(H,21,23)
InChI Key:	GVPQBEHDOLWRCX-UHFFFAOYSA-N
References:	Pilkington, B. L., et al. From PCT Int. Appl. (2000), WO 2000006566 A1 20000210.

Complexity:	487
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	377.0964758
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	377.0964758
Rotatable Bond Count:	5
Topological Polar Surface Area:	96.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5