3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid

C20H16N2O5S2 — CID 167476813

IUPAC3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(C#Cc2cccc(C)c2)n1
InChIInChI=1S/C20H16N2O5S2/c1-13-4-3-5-14(10-13)6-9-18-21-19(12-28-18)29(25,26)22-16-8-7-15(20(23)24)11-17(16)27-2/h3-5,7-8,10-12,22H,1-2H3,(H,23,24)
InChIKeyQKGGUTSTSUOBIB-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.36
Rot. Bonds5

About 3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid

3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (PubChem CID 167476813) has the molecular formula C20H16N2O5S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
PubChem CID167476813
Molecular FormulaC20H16N2O5S2
Molecular Weight428.49 g/mol
Exact Mass428.05
IUPAC Name3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(C#Cc2cccc(C)c2)n1
InChIInChI=1S/C20H16N2O5S2/c1-13-4-3-5-14(10-13)6-9-18-21-19(12-28-18)29(25,26)22-16-8-7-15(20(23)24)11-17(16)27-2/h3-5,7-8,10-12,22H,1-2H3,(H,23,24)
InChIKeyQKGGUTSTSUOBIB-UHFFFAOYSA-N
XLogP3.36
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-[[2-[2-(2-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476237
4-[[2-[2-(4-hydroxyphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476217
4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 168726267
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
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
4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476801
3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid
CID 167476672
4-[[2-(3-anilinopiperidin-1-yl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476307
3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167476809

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (CID 167476813) is 3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is COc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(C#Cc2cccc(C)c2)n1.
What is the InChIKey of 3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The InChIKey is QKGGUTSTSUOBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S2/c1-13-4-3-5-14(10-13)6-9-18-21-19(12-28-18)29(25,26)22-16-8-7-15(20(23)24)11-17(16)27-2/h3-5,7-8,10-12,22H,1-2H3,(H,23,24).
What are the key properties of 3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid has a molecular weight of 428.49 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167476813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).