(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H14ClN3O4S2 — CID 2716162

About (5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2716162) has the molecular formula C20H14ClN3O4S2 and a molecular weight of 459.94 g/mol. Its IUPAC name is (5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2716162
• Molecular Formula: C20H14ClN3O4S2
• Molecular Weight: 459.94 g/mol
• Exact Mass: 459.01
• IUPAC Name: (5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C)n1N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)SC1=S
• InChI: InChI=1S/C20H14ClN3O4S2/c1-11-3-4-12(2)22(11)23-19(25)18(30-20(23)29)10-14-6-8-17(28-14)13-5-7-15(21)16(9-13)24(26)27/h3-10H,1-2H3/b18-10-
• InChIKey: URJRXOFZLPLXQJ-ZDLGFXPLSA-N
• XLogP: 5.46
• TPSA: 81.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.94
LogP ≤ 5	5.46
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2716162) is (5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C)n1N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)SC1=S.

What is the InChIKey of (5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is URJRXOFZLPLXQJ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H14ClN3O4S2/c1-11-3-4-12(2)22(11)23-19(25)18(30-20(23)29)10-14-6-8-17(28-14)13-5-7-15(21)16(9-13)24(26)27/h3-10H,1-2H3/b18-10-.

What are the key properties of (5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 459.94 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2716162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).