2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid

C21H15FN2O5S3 — CID 167476080

IUPAC2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(-c3cccs3)cc2)n1
InChIInChI=1S/C21H15FN2O5S3/c1-29-17-9-14(21(25)26)15(22)10-16(17)24-32(27,28)19-11-31-20(23-19)13-6-4-12(5-7-13)18-3-2-8-30-18/h2-11,24H,1H3,(H,25,26)
InChIKeyRUEHPDRMFBZWFL-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.19
Rot. Bonds7

About 2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid

2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (PubChem CID 167476080) has the molecular formula C21H15FN2O5S3 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
PubChem CID167476080
Molecular FormulaC21H15FN2O5S3
Molecular Weight490.56 g/mol
Exact Mass490.01
IUPAC Name2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(-c3cccs3)cc2)n1
InChIInChI=1S/C21H15FN2O5S3/c1-29-17-9-14(21(25)26)15(22)10-16(17)24-32(27,28)19-11-31-20(23-19)13-6-4-12(5-7-13)18-3-2-8-30-18/h2-11,24H,1H3,(H,25,26)
InChIKeyRUEHPDRMFBZWFL-UHFFFAOYSA-N
XLogP5.19
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid with MolForge

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Related Compounds

2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
CID 167476300
2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 168726330
4-[[2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726464
2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 168726537
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-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726443
4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-2-methoxybenzoic acid
CID 168726509
2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
CID 167476772
4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726427
4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476801
5-fluoro-2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 51131753
4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxy-N-methylsulfonylbenzamide
CID 167475461

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (CID 167476080) is 2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(-c3cccs3)cc2)n1.
What is the InChIKey of 2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The InChIKey is RUEHPDRMFBZWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O5S3/c1-29-17-9-14(21(25)26)15(22)10-16(17)24-32(27,28)19-11-31-20(23-19)13-6-4-12(5-7-13)18-3-2-8-30-18/h2-11,24H,1H3,(H,25,26).
What are the key properties of 2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid has a molecular weight of 490.56 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167476080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).