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

C22H15F3N2O8S2 — CID 167475419

IUPAC3-methoxy-4-[[2-[2-[4-methoxycarbonyl-3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCOC(=O)c1ccc(C#Cc2nc(S(=O)(=O)Nc3ccc(C(=O)O)cc3OC)cs2)cc1OC(F)(F)F
InChIInChI=1S/C22H15F3N2O8S2/c1-33-17-10-13(20(28)29)5-7-15(17)27-37(31,32)19-11-36-18(26-19)8-4-12-3-6-14(21(30)34-2)16(9-12)35-22(23,24)25/h3,5-7,9-11,27H,1-2H3,(H,28,29)
InChIKeyMTPJTRPRRQYLPL-UHFFFAOYSA-N
MW556.50 g/mol
LogP3.74
Rot. Bonds7

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

3-methoxy-4-[[2-[2-[4-methoxycarbonyl-3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (PubChem CID 167475419) has the molecular formula C22H15F3N2O8S2 and a molecular weight of 556.50 g/mol. Its IUPAC name is 3-methoxy-4-[[2-[2-[4-methoxycarbonyl-3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[2-[2-[4-methoxycarbonyl-3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
PubChem CID167475419
Molecular FormulaC22H15F3N2O8S2
Molecular Weight556.50 g/mol
Exact Mass556.02
IUPAC Name3-methoxy-4-[[2-[2-[4-methoxycarbonyl-3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCOC(=O)c1ccc(C#Cc2nc(S(=O)(=O)Nc3ccc(C(=O)O)cc3OC)cs2)cc1OC(F)(F)F
InChIInChI=1S/C22H15F3N2O8S2/c1-33-17-10-13(20(28)29)5-7-15(17)27-37(31,32)19-11-36-18(26-19)8-4-12-3-6-14(21(30)34-2)16(9-12)35-22(23,24)25/h3,5-7,9-11,27H,1-2H3,(H,28,29)
InChIKeyMTPJTRPRRQYLPL-UHFFFAOYSA-N
XLogP3.74
TPSA141.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3-methoxy-4-[[2-[2-[4-methoxycarbonyl-3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[[2-[2-[4-methoxycarbonyl-3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (CID 167475419) is 3-methoxy-4-[[2-[2-[4-methoxycarbonyl-3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[2-[2-[4-methoxycarbonyl-3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[2-[2-[4-methoxycarbonyl-3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is COC(=O)c1ccc(C#Cc2nc(S(=O)(=O)Nc3ccc(C(=O)O)cc3OC)cs2)cc1OC(F)(F)F.
What is the InChIKey of 3-methoxy-4-[[2-[2-[4-methoxycarbonyl-3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The InChIKey is MTPJTRPRRQYLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O8S2/c1-33-17-10-13(20(28)29)5-7-15(17)27-37(31,32)19-11-36-18(26-19)8-4-12-3-6-14(21(30)34-2)16(9-12)35-22(23,24)25/h3,5-7,9-11,27H,1-2H3,(H,28,29).
What are the key properties of 3-methoxy-4-[[2-[2-[4-methoxycarbonyl-3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
3-methoxy-4-[[2-[2-[4-methoxycarbonyl-3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid has a molecular weight of 556.50 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2-[2-[4-methoxycarbonyl-3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167475419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).