methyl 6-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C25H25Br2NO5S2 — CID 19195905

About methyl 6-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

methyl 6-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 19195905) has the molecular formula C25H25Br2NO5S2 and a molecular weight of 643.42 g/mol. Its IUPAC name is methyl 6-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• PubChem CID: 19195905
• Molecular Formula: C25H25Br2NO5S2
• Molecular Weight: 643.42 g/mol
• Exact Mass: 640.95
• IUPAC Name: methyl 6-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• SMILES: COC(=O)CCCCCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(Br)cc3)c(OC)c2)SC1=S
• InChI: InChI=1S/C25H25Br2NO5S2/c1-31-20-13-17(12-19(27)23(20)33-15-16-7-9-18(26)10-8-16)14-21-24(30)28(25(34)35-21)11-5-3-4-6-22(29)32-2/h7-10,12-14H,3-6,11,15H2,1-2H3/b21-14+
• InChIKey: KWBCZYBOXCMKGR-KGENOOAVSA-N
• XLogP: 6.73
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.42
LogP ≤ 5	6.73
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 methyl 6-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The IUPAC name of methyl 6-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 19195905) is methyl 6-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

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

The canonical SMILES for methyl 6-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is COC(=O)CCCCCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(Br)cc3)c(OC)c2)SC1=S.

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

The InChIKey is KWBCZYBOXCMKGR-KGENOOAVSA-N. The full InChI is InChI=1S/C25H25Br2NO5S2/c1-31-20-13-17(12-19(27)23(20)33-15-16-7-9-18(26)10-8-16)14-21-24(30)28(25(34)35-21)11-5-3-4-6-22(29)32-2/h7-10,12-14H,3-6,11,15H2,1-2H3/b21-14+.

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

methyl 6-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 643.42 g/mol, XLogP of 6.73, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 19195905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).