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

C21H20N2O3S — CID 1319728

IUPAC4-[butanoyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
SMILESCCCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccccc2)c(C)s1
InChIInChI=1S/C21H20N2O3S/c1-3-7-18(24)23(17-12-10-16(11-13-17)20(25)26)21-22-19(14(2)27-21)15-8-5-4-6-9-15/h4-6,8-13H,3,7H2,1-2H3,(H,25,26)
InChIKeyPNBSDNOBGOUXLK-UHFFFAOYSA-N
MW380.47 g/mol
LogP5.28
Rot. Bonds6

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

4-[butanoyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid (PubChem CID 1319728) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[butanoyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[butanoyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
PubChem CID1319728
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name4-[butanoyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
SMILESCCCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccccc2)c(C)s1
InChIInChI=1S/C21H20N2O3S/c1-3-7-18(24)23(17-12-10-16(11-13-17)20(25)26)21-22-19(14(2)27-21)15-8-5-4-6-9-15/h4-6,8-13H,3,7H2,1-2H3,(H,25,26)
InChIKeyPNBSDNOBGOUXLK-UHFFFAOYSA-N
XLogP5.28
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[butanoyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid?
The IUPAC name of 4-[butanoyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid (CID 1319728) is 4-[butanoyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[butanoyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[butanoyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid is CCCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccccc2)c(C)s1.
What is the InChIKey of 4-[butanoyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid?
The InChIKey is PNBSDNOBGOUXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-3-7-18(24)23(17-12-10-16(11-13-17)20(25)26)21-22-19(14(2)27-21)15-8-5-4-6-9-15/h4-6,8-13H,3,7H2,1-2H3,(H,25,26).
What are the key properties of 4-[butanoyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid?
4-[butanoyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid has a molecular weight of 380.47 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butanoyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid is sourced from PubChem (CID 1319728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).