5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C17H14ClNO2S2 — CID 1237577

About 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1237577) has the molecular formula C17H14ClNO2S2 and a molecular weight of 363.89 g/mol. Its IUPAC name is 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 1237577
• Molecular Formula: C17H14ClNO2S2
• Molecular Weight: 363.89 g/mol
• Exact Mass: 363.02
• IUPAC Name: 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(C)N1C(=O)C(=Cc2ccc(-c3cccc(Cl)c3)o2)SC1=S
• InChI: InChI=1S/C17H14ClNO2S2/c1-10(2)19-16(20)15(23-17(19)22)9-13-6-7-14(21-13)11-4-3-5-12(18)8-11/h3-10H,1-2H3
• InChIKey: NJVSLAWQVUIEIU-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 33.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.89
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
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 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1237577) is 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)N1C(=O)C(=Cc2ccc(-c3cccc(Cl)c3)o2)SC1=S.

What is the InChIKey of 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NJVSLAWQVUIEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S2/c1-10(2)19-16(20)15(23-17(19)22)9-13-6-7-14(21-13)11-4-3-5-12(18)8-11/h3-10H,1-2H3.

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

5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 363.89 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1237577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).