(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C18H14ClNO2S2 — CID 1389304

About (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1389304) has the molecular formula C18H14ClNO2S2 and a molecular weight of 375.90 g/mol. Its IUPAC name is (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 1389304
• Molecular Formula: C18H14ClNO2S2
• Molecular Weight: 375.90 g/mol
• Exact Mass: 375.02
• IUPAC Name: (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)c(Cl)c3)o2)SC1=S
• InChI: InChI=1S/C18H14ClNO2S2/c1-3-8-20-17(21)16(24-18(20)23)10-13-6-7-15(22-13)12-5-4-11(2)14(19)9-12/h3-7,9-10H,1,8H2,2H3/b16-10+
• InChIKey: DELFEJVYNVIYTJ-MHWRWJLKSA-N
• XLogP: 5.30
• TPSA: 33.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.90
LogP ≤ 5	5.30
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': '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 (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1389304) is (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)c(Cl)c3)o2)SC1=S.

What is the InChIKey of (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is DELFEJVYNVIYTJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H14ClNO2S2/c1-3-8-20-17(21)16(24-18(20)23)10-13-6-7-15(22-13)12-5-4-11(2)14(19)9-12/h3-7,9-10H,1,8H2,2H3/b16-10+.

What are the key properties of (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 375.90 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1389304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).