(5Z)-5-[[5-(2-chlorohexan-3-yl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H24ClNO3S2 — CID 143044459

About (5Z)-5-[[5-(2-chlorohexan-3-yl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-(2-chlorohexan-3-yl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 143044459) has the molecular formula C22H24ClNO3S2 and a molecular weight of 450.03 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-chlorohexan-3-yl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(2-chlorohexan-3-yl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 143044459
• Molecular Formula: C22H24ClNO3S2
• Molecular Weight: 450.03 g/mol
• Exact Mass: 449.09
• IUPAC Name: (5Z)-5-[[5-(2-chlorohexan-3-yl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCC(c1ccc(/C=C2\SC(=S)N(c3ccc(OCC)cc3)C2=O)o1)C(C)Cl
• InChI: InChI=1S/C22H24ClNO3S2/c1-4-6-18(14(3)23)19-12-11-17(27-19)13-20-21(25)24(22(28)29-20)15-7-9-16(10-8-15)26-5-2/h7-14,18H,4-6H2,1-3H3/b20-13-
• InChIKey: CYTMQEMPXJIOLP-MOSHPQCFSA-N
• XLogP: 6.60
• TPSA: 42.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.03
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[[5-(2-chlorohexan-3-yl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(2-chlorohexan-3-yl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 143044459) is (5Z)-5-[[5-(2-chlorohexan-3-yl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-(2-chlorohexan-3-yl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCC(c1ccc(/C=C2\SC(=S)N(c3ccc(OCC)cc3)C2=O)o1)C(C)Cl.

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

The InChIKey is CYTMQEMPXJIOLP-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H24ClNO3S2/c1-4-6-18(14(3)23)19-12-11-17(27-19)13-20-21(25)24(22(28)29-20)15-7-9-16(10-8-15)26-5-2/h7-14,18H,4-6H2,1-3H3/b20-13-.

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

(5Z)-5-[[5-(2-chlorohexan-3-yl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 450.03 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(2-chlorohexan-3-yl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 143044459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).