propyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

C25H26ClNO5S2 — CID 19199482

About propyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

propyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 19199482) has the molecular formula C25H26ClNO5S2 and a molecular weight of 520.07 g/mol. Its IUPAC name is propyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

• Compound Name: propyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• PubChem CID: 19199482
• Molecular Formula: C25H26ClNO5S2
• Molecular Weight: 520.07 g/mol
• Exact Mass: 519.09
• IUPAC Name: propyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• SMILES: CCCOC(=O)CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)SC1=S
• InChI: InChI=1S/C25H26ClNO5S2/c1-3-13-31-23(28)5-4-12-27-24(29)22(34-25(27)33)15-18-8-11-20(21(14-18)30-2)32-16-17-6-9-19(26)10-7-17/h6-11,14-15H,3-5,12-13,16H2,1-2H3/b22-15-
• InChIKey: SHHOSSUSBVMYBJ-JCMHNJIXSA-N
• XLogP: 5.86
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.07
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 propyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The IUPAC name of propyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 19199482) is propyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

What is the SMILES notation for propyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The canonical SMILES for propyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CCCOC(=O)CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)SC1=S.

What is the InChIKey of propyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The InChIKey is SHHOSSUSBVMYBJ-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H26ClNO5S2/c1-3-13-31-23(28)5-4-12-27-24(29)22(34-25(27)33)15-18-8-11-20(21(14-18)30-2)32-16-17-6-9-19(26)10-7-17/h6-11,14-15H,3-5,12-13,16H2,1-2H3/b22-15-.

What are the key properties of propyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

propyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 520.07 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 19199482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).