2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C13H13ClN2O3S — CID 28914602

IUPAC2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(/N=C2\S[C@@H](CC(=O)O)C(=O)N2C)cc1Cl
InChIInChI=1S/C13H13ClN2O3S/c1-7-3-4-8(5-9(7)14)15-13-16(2)12(19)10(20-13)6-11(17)18/h3-5,10H,6H2,1-2H3,(H,17,18)/b15-13-/t10-/m0/s1
InChIKeyVLDZLPLYKWJVHP-ZSNVJIKNSA-N
MW312.78 g/mol
LogP2.68
Rot. Bonds3

About 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 28914602) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID28914602
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(/N=C2\S[C@@H](CC(=O)O)C(=O)N2C)cc1Cl
InChIInChI=1S/C13H13ClN2O3S/c1-7-3-4-8(5-9(7)14)15-13-16(2)12(19)10(20-13)6-11(17)18/h3-5,10H,6H2,1-2H3,(H,17,18)/b15-13-/t10-/m0/s1
InChIKeyVLDZLPLYKWJVHP-ZSNVJIKNSA-N
XLogP2.68
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide
CID 41242519
4-[[2-[2-(4-chloro-3-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3249943
2-[2-(2,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 15500692
2-[(5R)-2-(3-chloro-4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide
CID 40830614
2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetic acid
CID 2779747
N-(5-chloro-2-methylphenyl)-2-[(5R)-3-methyl-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 9429953
N-(2,5-dichlorophenyl)-2-[(5R)-3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 35177861
2-[2-(3-chloro-4-methylphenyl)imino-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide
CID 42994090
2-[(5S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 28748456
N-(4-chlorophenyl)-2-[(5S)-2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 7324470
4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3534872
2-[(5R)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 40555085

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 28914602) is 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1ccc(/N=C2\S[C@@H](CC(=O)O)C(=O)N2C)cc1Cl.
What is the InChIKey of 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is VLDZLPLYKWJVHP-ZSNVJIKNSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-7-3-4-8(5-9(7)14)15-13-16(2)12(19)10(20-13)6-11(17)18/h3-5,10H,6H2,1-2H3,(H,17,18)/b15-13-/t10-/m0/s1.
What are the key properties of 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 312.78 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 28914602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).