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

C18H13F3N2O5S2 — CID 167475947

IUPAC3-methoxy-4-[[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C18H13F3N2O5S2/c1-28-14-8-10(17(24)25)6-7-13(14)23-30(26,27)15-9-29-16(22-15)11-4-2-3-5-12(11)18(19,20)21/h2-9,23H,1H3,(H,24,25)
InChIKeyDEQNKMFKUSFKRY-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.34
Rot. Bonds6

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

3-methoxy-4-[[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (PubChem CID 167475947) has the molecular formula C18H13F3N2O5S2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 3-methoxy-4-[[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
PubChem CID167475947
Molecular FormulaC18H13F3N2O5S2
Molecular Weight458.44 g/mol
Exact Mass458.02
IUPAC Name3-methoxy-4-[[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C18H13F3N2O5S2/c1-28-14-8-10(17(24)25)6-7-13(14)23-30(26,27)15-9-29-16(22-15)11-4-2-3-5-12(11)18(19,20)21/h2-9,23H,1H3,(H,24,25)
InChIKeyDEQNKMFKUSFKRY-UHFFFAOYSA-N
XLogP4.34
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (CID 167475947) is 3-methoxy-4-[[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is COc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 3-methoxy-4-[[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The InChIKey is DEQNKMFKUSFKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O5S2/c1-28-14-8-10(17(24)25)6-7-13(14)23-30(26,27)15-9-29-16(22-15)11-4-2-3-5-12(11)18(19,20)21/h2-9,23H,1H3,(H,24,25).
What are the key properties of 3-methoxy-4-[[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
3-methoxy-4-[[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid has a molecular weight of 458.44 g/mol, XLogP of 4.34, 6 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-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167475947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).