ethyl 6-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C26H27Cl2NO5S2 — CID 19196059

About ethyl 6-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

ethyl 6-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 19196059) has the molecular formula C26H27Cl2NO5S2 and a molecular weight of 568.54 g/mol. Its IUPAC name is ethyl 6-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• PubChem CID: 19196059
• Molecular Formula: C26H27Cl2NO5S2
• Molecular Weight: 568.54 g/mol
• Exact Mass: 567.07
• IUPAC Name: ethyl 6-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• SMILES: CCOC(=O)CCCCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)SC1=S
• InChI: InChI=1S/C26H27Cl2NO5S2/c1-3-33-24(30)7-5-4-6-12-29-25(31)23(36-26(29)35)14-17-8-11-21(22(13-17)32-2)34-16-18-9-10-19(27)15-20(18)28/h8-11,13-15H,3-7,12,16H2,1-2H3/b23-14-
• InChIKey: QENBGAHHLMSSEA-UCQKPKSFSA-N
• XLogP: 6.91
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	6.91
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': 'Aliphatic_long_chain', '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 6-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The IUPAC name of ethyl 6-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 19196059) is ethyl 6-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

What is the SMILES notation for ethyl 6-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The canonical SMILES for ethyl 6-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is CCOC(=O)CCCCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)SC1=S.

What is the InChIKey of ethyl 6-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The InChIKey is QENBGAHHLMSSEA-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H27Cl2NO5S2/c1-3-33-24(30)7-5-4-6-12-29-25(31)23(36-26(29)35)14-17-8-11-21(22(13-17)32-2)34-16-18-9-10-19(27)15-20(18)28/h8-11,13-15H,3-7,12,16H2,1-2H3/b23-14-.

What are the key properties of ethyl 6-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

ethyl 6-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 568.54 g/mol, XLogP of 6.91, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 19196059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).