4-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-(3-phenylpropanoyl)amino]benzoic acid

C26H22N2O3S — CID 1319878

IUPAC4-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-(3-phenylpropanoyl)amino]benzoic acid
SMILESCc1sc(N(C(=O)CCc2ccccc2)c2ccc(C(=O)O)cc2)nc1-c1ccccc1
InChIInChI=1S/C26H22N2O3S/c1-18-24(20-10-6-3-7-11-20)27-26(32-18)28(22-15-13-21(14-16-22)25(30)31)23(29)17-12-19-8-4-2-5-9-19/h2-11,13-16H,12,17H2,1H3,(H,30,31)
InChIKeyZVDPQCJAJWVLSX-UHFFFAOYSA-N
MW442.54 g/mol
LogP6.11
Rot. Bonds7

About 4-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-(3-phenylpropanoyl)amino]benzoic acid

4-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-(3-phenylpropanoyl)amino]benzoic acid (PubChem CID 1319878) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-(3-phenylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-(3-phenylpropanoyl)amino]benzoic acid
PubChem CID1319878
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name4-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-(3-phenylpropanoyl)amino]benzoic acid
SMILESCc1sc(N(C(=O)CCc2ccccc2)c2ccc(C(=O)O)cc2)nc1-c1ccccc1
InChIInChI=1S/C26H22N2O3S/c1-18-24(20-10-6-3-7-11-20)27-26(32-18)28(22-15-13-21(14-16-22)25(30)31)23(29)17-12-19-8-4-2-5-9-19/h2-11,13-16H,12,17H2,1H3,(H,30,31)
InChIKeyZVDPQCJAJWVLSX-UHFFFAOYSA-N
XLogP6.11
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-(3-phenylpropanoyl)amino]benzoic acid?
The IUPAC name of 4-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-(3-phenylpropanoyl)amino]benzoic acid (CID 1319878) is 4-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-(3-phenylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-(3-phenylpropanoyl)amino]benzoic acid?
The canonical SMILES for 4-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-(3-phenylpropanoyl)amino]benzoic acid is Cc1sc(N(C(=O)CCc2ccccc2)c2ccc(C(=O)O)cc2)nc1-c1ccccc1.
What is the InChIKey of 4-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-(3-phenylpropanoyl)amino]benzoic acid?
The InChIKey is ZVDPQCJAJWVLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-18-24(20-10-6-3-7-11-20)27-26(32-18)28(22-15-13-21(14-16-22)25(30)31)23(29)17-12-19-8-4-2-5-9-19/h2-11,13-16H,12,17H2,1H3,(H,30,31).
What are the key properties of 4-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-(3-phenylpropanoyl)amino]benzoic acid?
4-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-(3-phenylpropanoyl)amino]benzoic acid has a molecular weight of 442.54 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-(3-phenylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 1319878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).