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

C13H12ClN3O3S — CID 168619906

IUPAC2-[2-[(2-chloro-4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)c(Cl)c1
InChIInChI=1S/C13H12ClN3O3S/c1-7-2-3-8(9(14)4-7)6-15-17-13-16-12(20)10(21-13)5-11(18)19/h2-4,6,10H,5H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyQEZPJEFBTGJJKW-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.04
Rot. Bonds4

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

2-[2-[(2-chloro-4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168619906) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-[2-[(2-chloro-4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-chloro-4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168619906
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name2-[2-[(2-chloro-4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)c(Cl)c1
InChIInChI=1S/C13H12ClN3O3S/c1-7-2-3-8(9(14)4-7)6-15-17-13-16-12(20)10(21-13)5-11(18)19/h2-4,6,10H,5H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyQEZPJEFBTGJJKW-UHFFFAOYSA-N
XLogP2.04
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619731
2-[2-[[2-chloro-4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622164
2-[2-[[5-methyl-2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620898
2-[(2E,5R)-2-[(E)-(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135682710
2-[(2Z,5S)-2-[(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137229757
2-[(2E,5S)-2-[(E)-(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135851867
2-[2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619796
2-[(2Z,5R)-2-[(Z)-(2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136678535
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620622
2-[2-[(2,4-difluoro-5-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620798
2-[2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479102

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2-chloro-4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168619906) is 2-[2-[(2-chloro-4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-chloro-4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-chloro-4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)c(Cl)c1.
What is the InChIKey of 2-[2-[(2-chloro-4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is QEZPJEFBTGJJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-7-2-3-8(9(14)4-7)6-15-17-13-16-12(20)10(21-13)5-11(18)19/h2-4,6,10H,5H2,1H3,(H,18,19)(H,16,17,20).
What are the key properties of 2-[2-[(2-chloro-4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(2-chloro-4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 325.78 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168619906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).