(5Z)-5-[(E)-3-(2-bromo-5-phenylthiophen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H10BrNOS3 — CID 14113894

About (5Z)-5-[(E)-3-(2-bromo-5-phenylthiophen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(E)-3-(2-bromo-5-phenylthiophen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 14113894) has the molecular formula C16H10BrNOS3 and a molecular weight of 408.37 g/mol. Its IUPAC name is (5Z)-5-[(E)-3-(2-bromo-5-phenylthiophen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(E)-3-(2-bromo-5-phenylthiophen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 14113894
• Molecular Formula: C16H10BrNOS3
• Molecular Weight: 408.37 g/mol
• Exact Mass: 406.91
• IUPAC Name: (5Z)-5-[(E)-3-(2-bromo-5-phenylthiophen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1NC(=S)S/C1=C\C=C\c1cc(-c2ccccc2)sc1Br
• InChI: InChI=1S/C16H10BrNOS3/c17-14-11(7-4-8-12-15(19)18-16(20)22-12)9-13(21-14)10-5-2-1-3-6-10/h1-9H,(H,18,19,20)/b7-4+,12-8-
• InChIKey: PRCNLVVDRZMDLL-JHLWKMQHSA-N
• XLogP: 5.22
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.37
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-[(E)-3-(2-bromo-5-phenylthiophen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(E)-3-(2-bromo-5-phenylthiophen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 14113894) is (5Z)-5-[(E)-3-(2-bromo-5-phenylthiophen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(E)-3-(2-bromo-5-phenylthiophen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(E)-3-(2-bromo-5-phenylthiophen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\C=C\c1cc(-c2ccccc2)sc1Br.

What is the InChIKey of (5Z)-5-[(E)-3-(2-bromo-5-phenylthiophen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is PRCNLVVDRZMDLL-JHLWKMQHSA-N. The full InChI is InChI=1S/C16H10BrNOS3/c17-14-11(7-4-8-12-15(19)18-16(20)22-12)9-13(21-14)10-5-2-1-3-6-10/h1-9H,(H,18,19,20)/b7-4+,12-8-.

What are the key properties of (5Z)-5-[(E)-3-(2-bromo-5-phenylthiophen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(E)-3-(2-bromo-5-phenylthiophen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 408.37 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(E)-3-(2-bromo-5-phenylthiophen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 14113894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).