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

C23H22ClNO4S2 — CID 19199406

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

ethyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 19199406) has the molecular formula C23H22ClNO4S2 and a molecular weight of 476.02 g/mol. Its IUPAC name is ethyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• PubChem CID: 19199406
• Molecular Formula: C23H22ClNO4S2
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.07
• IUPAC Name: ethyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• SMILES: CCOC(=O)CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S
• InChI: InChI=1S/C23H22ClNO4S2/c1-2-28-21(26)4-3-13-25-22(27)20(31-23(25)30)14-16-7-11-19(12-8-16)29-15-17-5-9-18(24)10-6-17/h5-12,14H,2-4,13,15H2,1H3/b20-14-
• InChIKey: GSCCROGMUGDWHC-ZHZULCJRSA-N
• XLogP: 5.46
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.02
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of ethyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 19199406) is ethyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

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

The canonical SMILES for ethyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CCOC(=O)CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S.

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

The InChIKey is GSCCROGMUGDWHC-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H22ClNO4S2/c1-2-28-21(26)4-3-13-25-22(27)20(31-23(25)30)14-16-7-11-19(12-8-16)29-15-17-5-9-18(24)10-6-17/h5-12,14H,2-4,13,15H2,1H3/b20-14-.

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

ethyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 476.02 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 19199406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).