2-[(4-Carboxyphenyl)methyl]-4-thiazolecarboxylic Acid - CAS 1266962-78-0
Catalog: |
BB070517 |
Product Name: |
2-[(4-Carboxyphenyl)methyl]-4-thiazolecarboxylic Acid |
CAS: |
1266962-78-0 |
Synonyms: |
2-[(4-carboxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid; 2-[(4-Carboxyphenyl)methyl]-4-thiazolecarboxylic Acid; 2-[(4-carboxyphenyl)methyl]-1,3-thiazole-4-carboxylicacid |
IUPAC Name: | 2-[(4-carboxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid |
Molecular Weight: | 263.27 |
Molecular Formula: | C12H9NO4S |
Canonical SMILES: | C1=CC(=CC=C1CC2=NC(=CS2)C(=O)O)C(=O)O |
InChI: | InChI=1S/C12H9NO4S/c14-11(15)8-3-1-7(2-4-8)5-10-13-9(6-18-10)12(16)17/h1-4,6H,5H2,(H,14,15)(H,16,17) |
InChI Key: | KMYGKCMFBRKZKM-UHFFFAOYSA-N |
Complexity: | 328 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 263.02522894 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 263.02522894 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 116Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.3 |
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