2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C12H13N3O3S2 — CID 168575362

IUPAC2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCS(=O)(=O)Cc1ccc(C=NN=C2NC(=O)CS2)cc1
InChIInChI=1S/C12H13N3O3S2/c1-20(17,18)8-10-4-2-9(3-5-10)6-13-15-12-14-11(16)7-19-12/h2-6H,7-8H2,1H3,(H,14,15,16)
InChIKeyBYVCBORHSONHOF-UHFFFAOYSA-N
MW311.39 g/mol
LogP0.78
Rot. Bonds4

About 2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168575362) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168575362
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCS(=O)(=O)Cc1ccc(C=NN=C2NC(=O)CS2)cc1
InChIInChI=1S/C12H13N3O3S2/c1-20(17,18)8-10-4-2-9(3-5-10)6-13-15-12-14-11(16)7-19-12/h2-6H,7-8H2,1H3,(H,14,15,16)
InChIKeyBYVCBORHSONHOF-UHFFFAOYSA-N
XLogP0.78
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168575362) is 2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CS(=O)(=O)Cc1ccc(C=NN=C2NC(=O)CS2)cc1.
What is the InChIKey of 2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is BYVCBORHSONHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-20(17,18)8-10-4-2-9(3-5-10)6-13-15-12-14-11(16)7-19-12/h2-6H,7-8H2,1H3,(H,14,15,16).
What are the key properties of 2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 311.39 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168575362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).