3-[3-(2-acetylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

C21H18ClNO3S — CID 118533558

IUPAC3-[3-(2-acetylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCC(=O)c1ccccc1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1
InChIInChI=1S/C21H18ClNO3S/c1-12-11-23-21(27-12)19(10-20(25)26)15-7-14(8-16(22)9-15)18-6-4-3-5-17(18)13(2)24/h3-9,11,19H,10H2,1-2H3,(H,25,26)
InChIKeyZQCNRVLFLDAWDD-UHFFFAOYSA-N
MW399.90 g/mol
LogP5.58
Rot. Bonds6

About 3-[3-(2-acetylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

3-[3-(2-acetylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533558) has the molecular formula C21H18ClNO3S and a molecular weight of 399.90 g/mol. Its IUPAC name is 3-[3-(2-acetylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(2-acetylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
PubChem CID118533558
Molecular FormulaC21H18ClNO3S
Molecular Weight399.90 g/mol
Exact Mass399.07
IUPAC Name3-[3-(2-acetylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCC(=O)c1ccccc1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1
InChIInChI=1S/C21H18ClNO3S/c1-12-11-23-21(27-12)19(10-20(25)26)15-7-14(8-16(22)9-15)18-6-4-3-5-17(18)13(2)24/h3-9,11,19H,10H2,1-2H3,(H,25,26)
InChIKeyZQCNRVLFLDAWDD-UHFFFAOYSA-N
XLogP5.58
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-acetylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(2-acetylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 118533558) is 3-[3-(2-acetylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(2-acetylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(2-acetylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is CC(=O)c1ccccc1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1.
What is the InChIKey of 3-[3-(2-acetylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is ZQCNRVLFLDAWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c1-12-11-23-21(27-12)19(10-20(25)26)15-7-14(8-16(22)9-15)18-6-4-3-5-17(18)13(2)24/h3-9,11,19H,10H2,1-2H3,(H,25,26).
What are the key properties of 3-[3-(2-acetylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
3-[3-(2-acetylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 399.90 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-acetylphenyl)-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).