(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

C26H21Br2ClN2O3S — CID 137162471

About (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137162471) has the molecular formula C26H21Br2ClN2O3S and a molecular weight of 636.79 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137162471
• Molecular Formula: C26H21Br2ClN2O3S
• Molecular Weight: 636.79 g/mol
• Exact Mass: 633.93
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3C)NC2=O)cc(Br)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C26H21Br2ClN2O3S/c1-3-33-22-12-17(11-20(28)24(22)34-14-16-4-6-18(27)7-5-16)13-23-25(32)31-26(35-23)30-21-9-8-19(29)10-15(21)2/h4-13H,3,14H2,1-2H3,(H,30,31,32)/b23-13-
• InChIKey: YYRCWDANXGWQHD-QRVIBDJDSA-N
• XLogP: 8.04
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137162471) is (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3C)NC2=O)cc(Br)c1OCc1ccc(Br)cc1.

What is the InChIKey of (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is YYRCWDANXGWQHD-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H21Br2ClN2O3S/c1-3-33-22-12-17(11-20(28)24(22)34-14-16-4-6-18(27)7-5-16)13-23-25(32)31-26(35-23)30-21-9-8-19(29)10-15(21)2/h4-13H,3,14H2,1-2H3,(H,30,31,32)/b23-13-.

What are the key properties of (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 636.79 g/mol, XLogP of 8.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137162471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).