4-[4-(4-chlorophenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]butanoic acid

C14H14ClNO3S — CID 43286990

IUPAC4-[4-(4-chlorophenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]butanoic acid
SMILESCc1sc(=O)n(CCCC(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO3S/c1-9-13(10-4-6-11(15)7-5-10)16(14(19)20-9)8-2-3-12(17)18/h4-7H,2-3,8H2,1H3,(H,17,18)
InChIKeyATODKORHWRWNSW-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.40
Rot. Bonds5

About 4-[4-(4-chlorophenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]butanoic acid

4-[4-(4-chlorophenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]butanoic acid (PubChem CID 43286990) has the molecular formula C14H14ClNO3S and a molecular weight of 311.79 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]butanoic acid
PubChem CID43286990
Molecular FormulaC14H14ClNO3S
Molecular Weight311.79 g/mol
Exact Mass311.04
IUPAC Name4-[4-(4-chlorophenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]butanoic acid
SMILESCc1sc(=O)n(CCCC(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO3S/c1-9-13(10-4-6-11(15)7-5-10)16(14(19)20-9)8-2-3-12(17)18/h4-7H,2-3,8H2,1H3,(H,17,18)
InChIKeyATODKORHWRWNSW-UHFFFAOYSA-N
XLogP3.40
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]propanoic acid
CID 82027992
4-(4-ethyl-5-methyl-2-oxo-1,3-thiazol-3-yl)butanoic acid
CID 43286969
3-(3-aminopropyl)-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-one
CID 82027895
2-[4-(4-chlorophenyl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 82027973
4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896382
7-[4-(4-chlorophenyl)-2-oxo-1H-imidazol-3-yl]heptanoic acid
CID 20539728
4-(3-chloro-6-methylcarbazol-9-yl)butanoic acid
CID 118697828
3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one
CID 92936579
4-(2-methyl-6-oxo-1-pyridinyl)butanoic acid
CID 60875461
5-ethyl-3-(5-hydroxypentyl)-4-phenyl-1,3-thiazol-2-one
CID 111470013
4-[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3750126
3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82486818

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]butanoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]butanoic acid (CID 43286990) is 4-[4-(4-chlorophenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]butanoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]butanoic acid is Cc1sc(=O)n(CCCC(=O)O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]butanoic acid?
The InChIKey is ATODKORHWRWNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3S/c1-9-13(10-4-6-11(15)7-5-10)16(14(19)20-9)8-2-3-12(17)18/h4-7H,2-3,8H2,1H3,(H,17,18).
What are the key properties of 4-[4-(4-chlorophenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]butanoic acid?
4-[4-(4-chlorophenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]butanoic acid has a molecular weight of 311.79 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]butanoic acid is sourced from PubChem (CID 43286990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).