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

C12H10ClN3O3S — CID 135473174

IUPAC2-[(2Z)-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N\N=C\c2ccccc2Cl)NC1=O
InChIInChI=1S/C12H10ClN3O3S/c13-8-4-2-1-3-7(8)6-14-16-12-15-11(19)9(20-12)5-10(17)18/h1-4,6,9H,5H2,(H,17,18)(H,15,16,19)/b14-6+
InChIKeyBVDDGOIHXXZQDP-MKMNVTDBSA-N
MW311.75 g/mol
LogP1.74
Rot. Bonds4

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

2-[(2Z)-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135473174) has the molecular formula C12H10ClN3O3S and a molecular weight of 311.75 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135473174
Molecular FormulaC12H10ClN3O3S
Molecular Weight311.75 g/mol
Exact Mass311.01
IUPAC Name2-[(2Z)-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N\N=C\c2ccccc2Cl)NC1=O
InChIInChI=1S/C12H10ClN3O3S/c13-8-4-2-1-3-7(8)6-14-16-12-15-11(19)9(20-12)5-10(17)18/h1-4,6,9H,5H2,(H,17,18)(H,15,16,19)/b14-6+
InChIKeyBVDDGOIHXXZQDP-MKMNVTDBSA-N
XLogP1.74
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 51.74
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135473174) is 2-[(2Z)-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1S/C(=N\N=C\c2ccccc2Cl)NC1=O.
What is the InChIKey of 2-[(2Z)-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is BVDDGOIHXXZQDP-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H10ClN3O3S/c13-8-4-2-1-3-7(8)6-14-16-12-15-11(19)9(20-12)5-10(17)18/h1-4,6,9H,5H2,(H,17,18)(H,15,16,19)/b14-6+.
What are the key properties of 2-[(2Z)-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z)-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 311.75 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135473174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).