(5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H9Cl2N3O4S2 — CID 122713132

About (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122713132) has the molecular formula C17H9Cl2N3O4S2 and a molecular weight of 454.32 g/mol. Its IUPAC name is (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 122713132
• Molecular Formula: C17H9Cl2N3O4S2
• Molecular Weight: 454.32 g/mol
• Exact Mass: 452.94
• IUPAC Name: (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2c(Cl)cccc2Cl)SC(=S)N1/N=C/C=C/c1ccc([N+](=O)[O-])o1
• InChI: InChI=1S/C17H9Cl2N3O4S2/c18-12-4-1-5-13(19)11(12)9-14-16(23)21(17(27)28-14)20-8-2-3-10-6-7-15(26-10)22(24)25/h1-9H/b3-2+,14-9+,20-8+
• InChIKey: QYXATNIKNKRBOP-SXEZAYMZSA-N
• XLogP: 5.39
• TPSA: 88.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.32
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122713132) is (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2c(Cl)cccc2Cl)SC(=S)N1/N=C/C=C/c1ccc([N+](=O)[O-])o1.

What is the InChIKey of (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is QYXATNIKNKRBOP-SXEZAYMZSA-N. The full InChI is InChI=1S/C17H9Cl2N3O4S2/c18-12-4-1-5-13(19)11(12)9-14-16(23)21(17(27)28-14)20-8-2-3-10-6-7-15(26-10)22(24)25/h1-9H/b3-2+,14-9+,20-8+.

What are the key properties of (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 454.32 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2,6-dichlorophenyl)methylidene]-3-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122713132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).