4-methoxy-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]amino]benzoic acid

C14H11F3N2O4S — CID 59533407

IUPAC4-methoxy-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]amino]benzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)c2nc(C(F)(F)F)cs2)c1C
InChIInChI=1S/C14H11F3N2O4S/c1-6-8(23-2)4-3-7(13(21)22)10(6)19-11(20)12-18-9(5-24-12)14(15,16)17/h3-5H,1-2H3,(H,19,20)(H,21,22)
InChIKeyBKJHHYJUNDJVAZ-UHFFFAOYSA-N
MW360.31 g/mol
LogP3.43
Rot. Bonds4

About 4-methoxy-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]amino]benzoic acid

4-methoxy-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]amino]benzoic acid (PubChem CID 59533407) has the molecular formula C14H11F3N2O4S and a molecular weight of 360.31 g/mol. Its IUPAC name is 4-methoxy-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]amino]benzoic acid
PubChem CID59533407
Molecular FormulaC14H11F3N2O4S
Molecular Weight360.31 g/mol
Exact Mass360.04
IUPAC Name4-methoxy-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]amino]benzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)c2nc(C(F)(F)F)cs2)c1C
InChIInChI=1S/C14H11F3N2O4S/c1-6-8(23-2)4-3-7(13(21)22)10(6)19-11(20)12-18-9(5-24-12)14(15,16)17/h3-5H,1-2H3,(H,19,20)(H,21,22)
InChIKeyBKJHHYJUNDJVAZ-UHFFFAOYSA-N
XLogP3.43
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-methoxy-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]amino]benzoic acid (CID 59533407) is 4-methoxy-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-methoxy-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-methoxy-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]amino]benzoic acid is COc1ccc(C(=O)O)c(NC(=O)c2nc(C(F)(F)F)cs2)c1C.
What is the InChIKey of 4-methoxy-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]amino]benzoic acid?
The InChIKey is BKJHHYJUNDJVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4S/c1-6-8(23-2)4-3-7(13(21)22)10(6)19-11(20)12-18-9(5-24-12)14(15,16)17/h3-5H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-methoxy-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]amino]benzoic acid?
4-methoxy-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]amino]benzoic acid has a molecular weight of 360.31 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 59533407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).