propyl 4-[(5Z)-5-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

C26H26BrCl2NO5S2 — CID 19199563

About propyl 4-[(5Z)-5-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

propyl 4-[(5Z)-5-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 19199563) has the molecular formula C26H26BrCl2NO5S2 and a molecular weight of 647.44 g/mol. Its IUPAC name is propyl 4-[(5Z)-5-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

• Compound Name: propyl 4-[(5Z)-5-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• PubChem CID: 19199563
• Molecular Formula: C26H26BrCl2NO5S2
• Molecular Weight: 647.44 g/mol
• Exact Mass: 644.98
• IUPAC Name: propyl 4-[(5Z)-5-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• SMILES: CCCOC(=O)CCCN1C(=O)/C(=C/c2cc(Br)c(OCc3c(Cl)cccc3Cl)c(OCC)c2)SC1=S
• InChI: InChI=1S/C26H26BrCl2NO5S2/c1-3-11-34-23(31)9-6-10-30-25(32)22(37-26(30)36)14-16-12-18(27)24(21(13-16)33-4-2)35-15-17-19(28)7-5-8-20(17)29/h5,7-8,12-14H,3-4,6,9-11,15H2,1-2H3/b22-14-
• InChIKey: AICQXSQCUOEUOW-HMAPJEAMSA-N
• XLogP: 7.67
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.44
LogP ≤ 5	7.67
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-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The IUPAC name of propyl 4-[(5Z)-5-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 19199563) is propyl 4-[(5Z)-5-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

What is the SMILES notation for propyl 4-[(5Z)-5-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The canonical SMILES for propyl 4-[(5Z)-5-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CCCOC(=O)CCCN1C(=O)/C(=C/c2cc(Br)c(OCc3c(Cl)cccc3Cl)c(OCC)c2)SC1=S.

What is the InChIKey of propyl 4-[(5Z)-5-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The InChIKey is AICQXSQCUOEUOW-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H26BrCl2NO5S2/c1-3-11-34-23(31)9-6-10-30-25(32)22(37-26(30)36)14-16-12-18(27)24(21(13-16)33-4-2)35-15-17-19(28)7-5-8-20(17)29/h5,7-8,12-14H,3-4,6,9-11,15H2,1-2H3/b22-14-.

What are the key properties of propyl 4-[(5Z)-5-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

propyl 4-[(5Z)-5-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 647.44 g/mol, XLogP of 7.67, 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-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 19199563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).