3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]benzoic acid

C19H13F3N2O3S — CID 164624037

IUPAC3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]benzoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H13F3N2O3S/c1-10-15(16(25)24-14-4-2-3-12(9-14)18(26)27)28-17(23-10)11-5-7-13(8-6-11)19(20,21)22/h2-9H,1H3,(H,24,25)(H,26,27)
InChIKeyCDIZYXYTKYZZSL-UHFFFAOYSA-N
MW406.39 g/mol
LogP5.09
Rot. Bonds4

About 3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]benzoic acid

3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]benzoic acid (PubChem CID 164624037) has the molecular formula C19H13F3N2O3S and a molecular weight of 406.39 g/mol. Its IUPAC name is 3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]benzoic acid
PubChem CID164624037
Molecular FormulaC19H13F3N2O3S
Molecular Weight406.39 g/mol
Exact Mass406.06
IUPAC Name3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]benzoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H13F3N2O3S/c1-10-15(16(25)24-14-4-2-3-12(9-14)18(26)27)28-17(23-10)11-5-7-13(8-6-11)19(20,21)22/h2-9H,1H3,(H,24,25)(H,26,27)
InChIKeyCDIZYXYTKYZZSL-UHFFFAOYSA-N
XLogP5.09
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]benzoic acid (CID 164624037) is 3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]benzoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]benzoic acid?
The InChIKey is CDIZYXYTKYZZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O3S/c1-10-15(16(25)24-14-4-2-3-12(9-14)18(26)27)28-17(23-10)11-5-7-13(8-6-11)19(20,21)22/h2-9H,1H3,(H,24,25)(H,26,27).
What are the key properties of 3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]benzoic acid?
3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]benzoic acid has a molecular weight of 406.39 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 164624037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).