5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H18ClNO3S2 — CID 74517166

About 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 74517166) has the molecular formula C21H18ClNO3S2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 74517166
• Molecular Formula: C21H18ClNO3S2
• Molecular Weight: 431.97 g/mol
• Exact Mass: 431.04
• IUPAC Name: 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCOc1ccc(C=C2SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1Cl
• InChI: InChI=1S/C21H18ClNO3S2/c1-3-10-26-18-9-6-15(11-17(18)22)12-19-20(24)23(21(27)28-19)13-14-4-7-16(25-2)8-5-14/h3-9,11-12H,1,10,13H2,2H3
• InChIKey: NSSARRRWPUYSFS-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.97
LogP ≤ 5	5.31
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': '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 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 74517166) is 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCOc1ccc(C=C2SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1Cl.

What is the InChIKey of 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NSSARRRWPUYSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3S2/c1-3-10-26-18-9-6-15(11-17(18)22)12-19-20(24)23(21(27)28-19)13-14-4-7-16(25-2)8-5-14/h3-9,11-12H,1,10,13H2,2H3.

What are the key properties of 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 431.97 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 74517166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).