2-[[6-Bromo-1-[(4-oxo-2-thioxo-5-thiazolidinylidene)methyl]-2-naphthalenyl]oxy]-acetic Acid - CAS 123021-42-1
Catalog: |
BB071878 |
Product Name: |
2-[[6-Bromo-1-[(4-oxo-2-thioxo-5-thiazolidinylidene)methyl]-2-naphthalenyl]oxy]-acetic Acid |
CAS: |
123021-42-1 |
Synonyms: |
2-[[6-Bromo-1-[(4-oxo-2-thioxo-5-thiazolidinylidene)methyl]-2-naphthalenyl]oxy]-acetic Acid; 2-[6-Bromo-1-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetic acid |
IUPAC Name: | 2-[6-bromo-1-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetic acid |
Molecular Weight: | 424.29 |
Molecular Formula: | C16H10BrNO4S2 |
Canonical SMILES: | C1=CC2=C(C=CC(=C2C=C3C(=O)NC(=S)S3)OCC(=O)O)C=C1Br |
InChI: | InChI=1S/C16H10BrNO4S2/c17-9-2-3-10-8(5-9)1-4-12(22-7-14(19)20)11(10)6-13-15(21)18-16(23)24-13/h1-6H,7H2,(H,19,20)(H,18,21,23)/b13-6- |
InChI Key: | YLIDBLQUBVCVPX-MLPAPPSSSA-N |
Complexity: | 582 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 422.92346 |
Formal Charge: | 0 |
Heavy Atom Count: | 24 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 422.92346 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 133Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.3 |
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