4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid

C23H17FN2O5S2 — CID 167476801

IUPAC4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(-c2ccc(-c3ccccc3)cc2F)n1
InChIInChI=1S/C23H17FN2O5S2/c1-31-20-12-16(23(27)28)8-10-19(20)26-33(29,30)21-13-32-22(25-21)17-9-7-15(11-18(17)24)14-5-3-2-4-6-14/h2-13,26H,1H3,(H,27,28)
InChIKeyYIEFGWKPABZTOP-UHFFFAOYSA-N
MW484.53 g/mol
LogP5.12
Rot. Bonds7

About 4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid

4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid (PubChem CID 167476801) has the molecular formula C23H17FN2O5S2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
PubChem CID167476801
Molecular FormulaC23H17FN2O5S2
Molecular Weight484.53 g/mol
Exact Mass484.06
IUPAC Name4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(-c2ccc(-c3ccccc3)cc2F)n1
InChIInChI=1S/C23H17FN2O5S2/c1-31-20-12-16(23(27)28)8-10-19(20)26-33(29,30)21-13-32-22(25-21)17-9-7-15(11-18(17)24)14-5-3-2-4-6-14/h2-13,26H,1H3,(H,27,28)
InChIKeyYIEFGWKPABZTOP-UHFFFAOYSA-N
XLogP5.12
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 168726500
3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476584
2-fluoro-4-[[2-[4-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
CID 167475636
4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxy-N-methylsulfonylbenzamide
CID 167475461
3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167475765
3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167475499
4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-N-hydroxy-3-methoxy-N-methylbenzamide
CID 167476420
3-methoxy-4-[[2-[2-(2-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476237
4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726443
4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476058
2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476080
2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
CID 167476300

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid (CID 167476801) is 4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(-c2ccc(-c3ccccc3)cc2F)n1.
What is the InChIKey of 4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
The InChIKey is YIEFGWKPABZTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O5S2/c1-31-20-12-16(23(27)28)8-10-19(20)26-33(29,30)21-13-32-22(25-21)17-9-7-15(11-18(17)24)14-5-3-2-4-6-14/h2-13,26H,1H3,(H,27,28).
What are the key properties of 4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid has a molecular weight of 484.53 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 167476801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).