4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid

C21H20N2O4S — CID 1313486

IUPAC4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid
SMILESCCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(OC)cc2)c(C)s1
InChIInChI=1S/C21H20N2O4S/c1-4-18(24)23(16-9-5-15(6-10-16)20(25)26)21-22-19(13(2)28-21)14-7-11-17(27-3)12-8-14/h5-12H,4H2,1-3H3,(H,25,26)
InChIKeyZTIAKAMDPZCDAR-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.90
Rot. Bonds6

About 4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid

4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid (PubChem CID 1313486) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid
PubChem CID1313486
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid
SMILESCCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(OC)cc2)c(C)s1
InChIInChI=1S/C21H20N2O4S/c1-4-18(24)23(16-9-5-15(6-10-16)20(25)26)21-22-19(13(2)28-21)14-7-11-17(27-3)12-8-14/h5-12H,4H2,1-3H3,(H,25,26)
InChIKeyZTIAKAMDPZCDAR-UHFFFAOYSA-N
XLogP4.90
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid?
The IUPAC name of 4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid (CID 1313486) is 4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid.
What is the SMILES notation for 4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid?
The canonical SMILES for 4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid is CCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(OC)cc2)c(C)s1.
What is the InChIKey of 4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid?
The InChIKey is ZTIAKAMDPZCDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-4-18(24)23(16-9-5-15(6-10-16)20(25)26)21-22-19(13(2)28-21)14-7-11-17(27-3)12-8-14/h5-12H,4H2,1-3H3,(H,25,26).
What are the key properties of 4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid?
4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid has a molecular weight of 396.47 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid is sourced from PubChem (CID 1313486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).