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

C24H23BrClNO5S2 — CID 19199338

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

ethyl 4-[(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 19199338) has the molecular formula C24H23BrClNO5S2 and a molecular weight of 584.94 g/mol. Its IUPAC name is ethyl 4-[(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• PubChem CID: 19199338
• Molecular Formula: C24H23BrClNO5S2
• Molecular Weight: 584.94 g/mol
• Exact Mass: 582.99
• IUPAC Name: ethyl 4-[(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• SMILES: CCOC(=O)CCCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)SC1=S
• InChI: InChI=1S/C24H23BrClNO5S2/c1-3-31-21(28)9-6-10-27-23(29)20(34-24(27)33)13-15-11-17(25)22(19(12-15)30-2)32-14-16-7-4-5-8-18(16)26/h4-5,7-8,11-13H,3,6,9-10,14H2,1-2H3/b20-13-
• InChIKey: IBNGWQVTNLACPY-MOSHPQCFSA-N
• XLogP: 6.23
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.94
LogP ≤ 5	6.23
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 ethyl 4-[(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The IUPAC name of ethyl 4-[(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 19199338) is ethyl 4-[(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

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

The canonical SMILES for ethyl 4-[(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CCOC(=O)CCCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)SC1=S.

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

The InChIKey is IBNGWQVTNLACPY-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H23BrClNO5S2/c1-3-31-21(28)9-6-10-27-23(29)20(34-24(27)33)13-15-11-17(25)22(19(12-15)30-2)32-14-16-7-4-5-8-18(16)26/h4-5,7-8,11-13H,3,6,9-10,14H2,1-2H3/b20-13-.

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

ethyl 4-[(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 584.94 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 19199338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).