3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid

C20H13F3N2O4S2 — CID 167475311

IUPAC3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1csc(C#Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H13F3N2O4S2/c1-28-16-10-13(19(26)27)5-8-15(16)25-31-18-11-30-17(24-18)9-4-12-2-6-14(7-3-12)29-20(21,22)23/h2-3,5-8,10-11,25H,1H3,(H,26,27)
InChIKeyXDOYUXLTLUYWQK-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.27
Rot. Bonds6

About 3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid

3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid (PubChem CID 167475311) has the molecular formula C20H13F3N2O4S2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
PubChem CID167475311
Molecular FormulaC20H13F3N2O4S2
Molecular Weight466.46 g/mol
Exact Mass466.03
IUPAC Name3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1csc(C#Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H13F3N2O4S2/c1-28-16-10-13(19(26)27)5-8-15(16)25-31-18-11-30-17(24-18)9-4-12-2-6-14(7-3-12)29-20(21,22)23/h2-3,5-8,10-11,25H,1H3,(H,26,27)
InChIKeyXDOYUXLTLUYWQK-UHFFFAOYSA-N
XLogP5.27
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid with MolForge

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Related Compounds

3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167476809
ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid
CID 167475877
3-methoxy-4-[[2-[2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476721
4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167475705
4-[[2-[2-(4-hydroxyphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476217
3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167475917
4-[[2-[2-(4-formamidophenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 168726267
4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476127
4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476539
4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178
3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476813
4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476384

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid (CID 167475311) is 3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid is COc1cc(C(=O)O)ccc1NSc1csc(C#Cc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid?
The InChIKey is XDOYUXLTLUYWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O4S2/c1-28-16-10-13(19(26)27)5-8-15(16)25-31-18-11-30-17(24-18)9-4-12-2-6-14(7-3-12)29-20(21,22)23/h2-3,5-8,10-11,25H,1H3,(H,26,27).
What are the key properties of 3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid?
3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid has a molecular weight of 466.46 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid is sourced from PubChem (CID 167475311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).