2-[3-(4-chlorophenyl)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C13H13ClN2O3S — CID 4860956

IUPAC2-[3-(4-chlorophenyl)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC/N=C1\SC(CC(=O)O)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O3S/c1-2-15-13-16(9-5-3-8(14)4-6-9)12(19)10(20-13)7-11(17)18/h3-6,10H,2,7H2,1H3,(H,17,18)/b15-13-
InChIKeyYNZCXRNZEXCJEH-SQFISAMPSA-N
MW312.78 g/mol
LogP2.64
Rot. Bonds4

About 2-[3-(4-chlorophenyl)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[3-(4-chlorophenyl)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 4860956) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID4860956
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name2-[3-(4-chlorophenyl)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC/N=C1\SC(CC(=O)O)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O3S/c1-2-15-13-16(9-5-3-8(14)4-6-9)12(19)10(20-13)7-11(17)18/h3-6,10H,2,7H2,1H3,(H,17,18)/b15-13-
InChIKeyYNZCXRNZEXCJEH-SQFISAMPSA-N
XLogP2.64
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.64
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)-3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid
CID 51859703
2-[(5R)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 40555085
2-[(5S)-2-benzoylimino-3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 9093366
5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 16633868
2-[(5R)-2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6977368
2-[(5S)-2-cyclohexylimino-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 93117482
2-[(5R)-2-(furan-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
CID 2310898
2-[(2Z,5R)-2-[(E)-(5-ethoxy-5-oxopentan-2-ylidene)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
CID 7493456
2-[2-(benzenesulfonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide
CID 4260826
2-[(2Z,5S)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6347839
2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6347757
2-[(2E,5R)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6860125

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 4860956) is 2-[3-(4-chlorophenyl)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CC/N=C1\SC(CC(=O)O)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is YNZCXRNZEXCJEH-SQFISAMPSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-2-15-13-16(9-5-3-8(14)4-6-9)12(19)10(20-13)7-11(17)18/h3-6,10H,2,7H2,1H3,(H,17,18)/b15-13-.
What are the key properties of 2-[3-(4-chlorophenyl)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[3-(4-chlorophenyl)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 312.78 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 4860956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).