4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid

C20H15N3O6S2 — CID 168726267

IUPAC4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(C#Cc2ccc(NC=O)cc2)n1
InChIInChI=1S/C20H15N3O6S2/c1-29-17-10-14(20(25)26)5-8-16(17)23-31(27,28)19-11-30-18(22-19)9-4-13-2-6-15(7-3-13)21-12-24/h2-3,5-8,10-12,23H,1H3,(H,21,24)(H,25,26)
InChIKeyUBVXYNSUTFUNIK-UHFFFAOYSA-N
MW457.49 g/mol
LogP2.62
Rot. Bonds7

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

4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid (PubChem CID 168726267) has the molecular formula C20H15N3O6S2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
PubChem CID168726267
Molecular FormulaC20H15N3O6S2
Molecular Weight457.49 g/mol
Exact Mass457.04
IUPAC Name4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(C#Cc2ccc(NC=O)cc2)n1
InChIInChI=1S/C20H15N3O6S2/c1-29-17-10-14(20(25)26)5-8-16(17)23-31(27,28)19-11-30-18(22-19)9-4-13-2-6-15(7-3-13)21-12-24/h2-3,5-8,10-12,23H,1H3,(H,21,24)(H,25,26)
InChIKeyUBVXYNSUTFUNIK-UHFFFAOYSA-N
XLogP2.62
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid with MolForge

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Related Compounds

4-[[2-[2-(4-hydroxyphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476217
3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476813
3-methoxy-4-[[2-[2-(2-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476237
3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167475765
3-methoxy-4-[[2-[2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476721
2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 168726537
3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476584
3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167476809
3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167475311
4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476801
4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 168726500
3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid
CID 167476672

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid (CID 168726267) is 4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(C#Cc2ccc(NC=O)cc2)n1.
What is the InChIKey of 4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
The InChIKey is UBVXYNSUTFUNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6S2/c1-29-17-10-14(20(25)26)5-8-16(17)23-31(27,28)19-11-30-18(22-19)9-4-13-2-6-15(7-3-13)21-12-24/h2-3,5-8,10-12,23H,1H3,(H,21,24)(H,25,26).
What are the key properties of 4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid has a molecular weight of 457.49 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 168726267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).