3-[(4-methylbenzoyl)amino]-5-(1,3-thiazol-5-yl)benzoic acid

C18H14N2O3S — CID 171782835

IUPAC3-[(4-methylbenzoyl)amino]-5-(1,3-thiazol-5-yl)benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3cncs3)c2)cc1
InChIInChI=1S/C18H14N2O3S/c1-11-2-4-12(5-3-11)17(21)20-15-7-13(16-9-19-10-24-16)6-14(8-15)18(22)23/h2-10H,1H3,(H,20,21)(H,22,23)
InChIKeyAGQFJSIFWVFVKZ-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.07
Rot. Bonds4

About 3-[(4-methylbenzoyl)amino]-5-(1,3-thiazol-5-yl)benzoic acid

3-[(4-methylbenzoyl)amino]-5-(1,3-thiazol-5-yl)benzoic acid (PubChem CID 171782835) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-[(4-methylbenzoyl)amino]-5-(1,3-thiazol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-[(4-methylbenzoyl)amino]-5-(1,3-thiazol-5-yl)benzoic acid
PubChem CID171782835
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name3-[(4-methylbenzoyl)amino]-5-(1,3-thiazol-5-yl)benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3cncs3)c2)cc1
InChIInChI=1S/C18H14N2O3S/c1-11-2-4-12(5-3-11)17(21)20-15-7-13(16-9-19-10-24-16)6-14(8-15)18(22)23/h2-10H,1H3,(H,20,21)(H,22,23)
InChIKeyAGQFJSIFWVFVKZ-UHFFFAOYSA-N
XLogP4.07
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylbenzoyl)amino]-5-(1,3-thiazol-5-yl)benzoic acid?
The IUPAC name of 3-[(4-methylbenzoyl)amino]-5-(1,3-thiazol-5-yl)benzoic acid (CID 171782835) is 3-[(4-methylbenzoyl)amino]-5-(1,3-thiazol-5-yl)benzoic acid.
What is the SMILES notation for 3-[(4-methylbenzoyl)amino]-5-(1,3-thiazol-5-yl)benzoic acid?
The canonical SMILES for 3-[(4-methylbenzoyl)amino]-5-(1,3-thiazol-5-yl)benzoic acid is Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3cncs3)c2)cc1.
What is the InChIKey of 3-[(4-methylbenzoyl)amino]-5-(1,3-thiazol-5-yl)benzoic acid?
The InChIKey is AGQFJSIFWVFVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-11-2-4-12(5-3-11)17(21)20-15-7-13(16-9-19-10-24-16)6-14(8-15)18(22)23/h2-10H,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[(4-methylbenzoyl)amino]-5-(1,3-thiazol-5-yl)benzoic acid?
3-[(4-methylbenzoyl)amino]-5-(1,3-thiazol-5-yl)benzoic acid has a molecular weight of 338.39 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylbenzoyl)amino]-5-(1,3-thiazol-5-yl)benzoic acid is sourced from PubChem (CID 171782835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).