ethyl 6-[(5E)-5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C27H30BrNO5S2 — CID 19196123

About ethyl 6-[(5E)-5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

ethyl 6-[(5E)-5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 19196123) has the molecular formula C27H30BrNO5S2 and a molecular weight of 592.58 g/mol. Its IUPAC name is ethyl 6-[(5E)-5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[(5E)-5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• PubChem CID: 19196123
• Molecular Formula: C27H30BrNO5S2
• Molecular Weight: 592.58 g/mol
• Exact Mass: 591.07
• IUPAC Name: ethyl 6-[(5E)-5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• SMILES: CCOC(=O)CCCCCN1C(=O)/C(=C\c2cc(Br)c(OCc3cccc(C)c3)c(OC)c2)SC1=S
• InChI: InChI=1S/C27H30BrNO5S2/c1-4-33-24(30)11-6-5-7-12-29-26(31)23(36-27(29)35)16-20-14-21(28)25(22(15-20)32-3)34-17-19-10-8-9-18(2)13-19/h8-10,13-16H,4-7,11-12,17H2,1-3H3/b23-16+
• InChIKey: GNSCPGNPQBLNHG-XQNSMLJCSA-N
• XLogP: 6.67
• 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	592.58
LogP ≤ 5	6.67
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': '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-[(5E)-5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The IUPAC name of ethyl 6-[(5E)-5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 19196123) is ethyl 6-[(5E)-5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

What is the SMILES notation for ethyl 6-[(5E)-5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The canonical SMILES for ethyl 6-[(5E)-5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is CCOC(=O)CCCCCN1C(=O)/C(=C\c2cc(Br)c(OCc3cccc(C)c3)c(OC)c2)SC1=S.

What is the InChIKey of ethyl 6-[(5E)-5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The InChIKey is GNSCPGNPQBLNHG-XQNSMLJCSA-N. The full InChI is InChI=1S/C27H30BrNO5S2/c1-4-33-24(30)11-6-5-7-12-29-26(31)23(36-27(29)35)16-20-14-21(28)25(22(15-20)32-3)34-17-19-10-8-9-18(2)13-19/h8-10,13-16H,4-7,11-12,17H2,1-3H3/b23-16+.

What are the key properties of ethyl 6-[(5E)-5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

ethyl 6-[(5E)-5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 592.58 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(5E)-5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 19196123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).