(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one

C27H23ClN2O2S2 — CID 6370947

About (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 6370947) has the molecular formula C27H23ClN2O2S2 and a molecular weight of 507.08 g/mol. Its IUPAC name is (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 6370947
• Molecular Formula: C27H23ClN2O2S2
• Molecular Weight: 507.08 g/mol
• Exact Mass: 506.09
• IUPAC Name: (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)S/C(=N\c2ccccc2)N1CC1CCCO1
• InChI: InChI=1S/C27H23ClN2O2S2/c28-20-10-14-24(15-11-20)33-23-12-8-19(9-13-23)17-25-26(31)30(18-22-7-4-16-32-22)27(34-25)29-21-5-2-1-3-6-21/h1-3,5-6,8-15,17,22H,4,7,16,18H2/b25-17+,29-27-
• InChIKey: JCWAXPRFROFAAD-XJBRANNNSA-N
• XLogP: 7.27
• TPSA: 41.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.08
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 6370947) is (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)S/C(=N\c2ccccc2)N1CC1CCCO1.

What is the InChIKey of (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is JCWAXPRFROFAAD-XJBRANNNSA-N. The full InChI is InChI=1S/C27H23ClN2O2S2/c28-20-10-14-24(15-11-20)33-23-12-8-19(9-13-23)17-25-26(31)30(18-22-7-4-16-32-22)27(34-25)29-21-5-2-1-3-6-21/h1-3,5-6,8-15,17,22H,4,7,16,18H2/b25-17+,29-27-.

What are the key properties of (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 507.08 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6370947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).