(5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C13H10BrNOS2 — CID 7032791

About (5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 7032791) has the molecular formula C13H10BrNOS2 and a molecular weight of 340.27 g/mol. Its IUPAC name is (5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 7032791
• Molecular Formula: C13H10BrNOS2
• Molecular Weight: 340.27 g/mol
• Exact Mass: 338.94
• IUPAC Name: (5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2ccccc2Br)SC1=S
• InChI: InChI=1S/C13H10BrNOS2/c1-2-7-15-12(16)11(18-13(15)17)8-9-5-3-4-6-10(9)14/h2-6,8H,1,7H2/b11-8-
• InChIKey: KAYNKBFVYGUWEU-FLIBITNWSA-N
• XLogP: 3.84
• TPSA: 20.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.27
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 7032791) is (5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2ccccc2Br)SC1=S.

What is the InChIKey of (5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KAYNKBFVYGUWEU-FLIBITNWSA-N. The full InChI is InChI=1S/C13H10BrNOS2/c1-2-7-15-12(16)11(18-13(15)17)8-9-5-3-4-6-10(9)14/h2-6,8H,1,7H2/b11-8-.

What are the key properties of (5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 340.27 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 7032791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).