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

C26H28ClNO5S2 — CID 19199586

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

propyl 4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 19199586) has the molecular formula C26H28ClNO5S2 and a molecular weight of 534.10 g/mol. Its IUPAC name is propyl 4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

• Compound Name: propyl 4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• PubChem CID: 19199586
• Molecular Formula: C26H28ClNO5S2
• Molecular Weight: 534.10 g/mol
• Exact Mass: 533.11
• IUPAC Name: propyl 4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• SMILES: CCCOC(=O)CCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OCC)c2)SC1=S
• InChI: InChI=1S/C26H28ClNO5S2/c1-3-14-32-24(29)10-7-13-28-25(30)23(35-26(28)34)16-18-11-12-21(22(15-18)31-4-2)33-17-19-8-5-6-9-20(19)27/h5-6,8-9,11-12,15-16H,3-4,7,10,13-14,17H2,1-2H3/b23-16-
• InChIKey: BUUCHTINAYXMFF-KQWNVCNZSA-N
• XLogP: 6.25
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.10
LogP ≤ 5	6.25
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-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The IUPAC name of propyl 4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 19199586) is propyl 4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

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

The canonical SMILES for propyl 4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CCCOC(=O)CCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OCC)c2)SC1=S.

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

The InChIKey is BUUCHTINAYXMFF-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H28ClNO5S2/c1-3-14-32-24(29)10-7-13-28-25(30)23(35-26(28)34)16-18-11-12-21(22(15-18)31-4-2)33-17-19-8-5-6-9-20(19)27/h5-6,8-9,11-12,15-16H,3-4,7,10,13-14,17H2,1-2H3/b23-16-.

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

propyl 4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 534.10 g/mol, XLogP of 6.25, 12 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-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 19199586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).