2-[2-(4-chlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid

C14H15ClN2O2S — CID 21439942

IUPAC2-[2-(4-chlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1c(C(C)C(=O)O)s/c(=N/c2ccc(Cl)cc2)n1C
InChIInChI=1S/C14H15ClN2O2S/c1-8(13(18)19)12-9(2)17(3)14(20-12)16-11-6-4-10(15)5-7-11/h4-8H,1-3H3,(H,18,19)/b16-14+
InChIKeyWJGXVUVEZHLHCP-JQIJEIRASA-N
MW310.81 g/mol
LogP3.47
Rot. Bonds3

About 2-[2-(4-chlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid

2-[2-(4-chlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid (PubChem CID 21439942) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid
PubChem CID21439942
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name2-[2-(4-chlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1c(C(C)C(=O)O)s/c(=N/c2ccc(Cl)cc2)n1C
InChIInChI=1S/C14H15ClN2O2S/c1-8(13(18)19)12-9(2)17(3)14(20-12)16-11-6-4-10(15)5-7-11/h4-8H,1-3H3,(H,18,19)/b16-14+
InChIKeyWJGXVUVEZHLHCP-JQIJEIRASA-N
XLogP3.47
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2E)-2-[(4-chlorophenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 3129140
(Z)-methyl 2-(2-((4-chlorophenyl)imino)-3-ethyl-2
CID 1528687
2-[2-(4-Fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]acetic acid
CID 21439995
2-[2-(4-Fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]butanoic acid
CID 21440012
2-[2-(2-Fluorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid
CID 54128563
N-(4-chlorophenyl)-N-(4,5-dihydro-4-oxo-2-thiazolyl)-beta-alanine
CID 129839704
5-Acetyl-2-[(4-chlorophenyl)azamethylene]-3-ethyl-4-methyl-1,3-thiazoline
CID 4383433
2-[2-(3,5-Dichlorophenyl)imino-3-methyl-1,3-thiazol-5-yl]acetic acid
CID 21439936
2-(2-Phenylimino-3-propyl-1,3-thiazol-5-yl)propanoic acid
CID 21439938
2-[2-(3,5-Dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]butanoic acid
CID 21439939
2-[2-(3,5-Dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid
CID 21439940
2-(3-Methyl-2-phenylimino-1,3-thiazol-5-yl)propanoic acid
CID 21439941

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid (CID 21439942) is 2-[2-(4-chlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid is Cc1c(C(C)C(=O)O)s/c(=N/c2ccc(Cl)cc2)n1C.
What is the InChIKey of 2-[2-(4-chlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is WJGXVUVEZHLHCP-JQIJEIRASA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-8(13(18)19)12-9(2)17(3)14(20-12)16-11-6-4-10(15)5-7-11/h4-8H,1-3H3,(H,18,19)/b16-14+.
What are the key properties of 2-[2-(4-chlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid?
2-[2-(4-chlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 310.81 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 21439942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).