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

C20H15FN2O5S2 — CID 168726537

IUPAC2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(C#Cc2ccc(C)cc2)n1
InChIInChI=1S/C20H15FN2O5S2/c1-12-3-5-13(6-4-12)7-8-18-22-19(11-29-18)30(26,27)23-16-10-15(21)14(20(24)25)9-17(16)28-2/h3-6,9-11,23H,1-2H3,(H,24,25)
InChIKeyRIIQGFGVANBACN-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.50
Rot. Bonds5

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

2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (PubChem CID 168726537) has the molecular formula C20H15FN2O5S2 and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
PubChem CID168726537
Molecular FormulaC20H15FN2O5S2
Molecular Weight446.48 g/mol
Exact Mass446.04
IUPAC Name2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(C#Cc2ccc(C)cc2)n1
InChIInChI=1S/C20H15FN2O5S2/c1-12-3-5-13(6-4-12)7-8-18-22-19(11-29-18)30(26,27)23-16-10-15(21)14(20(24)25)9-17(16)28-2/h3-6,9-11,23H,1-2H3,(H,24,25)
InChIKeyRIIQGFGVANBACN-UHFFFAOYSA-N
XLogP3.50
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (CID 168726537) is 2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(C#Cc2ccc(C)cc2)n1.
What is the InChIKey of 2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The InChIKey is RIIQGFGVANBACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O5S2/c1-12-3-5-13(6-4-12)7-8-18-22-19(11-29-18)30(26,27)23-16-10-15(21)14(20(24)25)9-17(16)28-2/h3-6,9-11,23H,1-2H3,(H,24,25).
What are the key properties of 2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid has a molecular weight of 446.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 168726537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).