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

C26H22Br2N2O4S — CID 137140371

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

(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137140371) has the molecular formula C26H22Br2N2O4S and a molecular weight of 618.35 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137140371
• Molecular Formula: C26H22Br2N2O4S
• Molecular Weight: 618.35 g/mol
• Exact Mass: 615.97
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(C)cc1/N=C1\NC(=O)/C(=C/c2cc(Br)c(OCc3ccc(Br)cc3)c(OC)c2)S1
• InChI: InChI=1S/C26H22Br2N2O4S/c1-15-4-9-21(32-2)20(10-15)29-26-30-25(31)23(35-26)13-17-11-19(28)24(22(12-17)33-3)34-14-16-5-7-18(27)8-6-16/h4-13H,14H2,1-3H3,(H,29,30,31)/b23-13-
• InChIKey: LCPHYQYUIQBHKX-QRVIBDJDSA-N
• XLogP: 7.01
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.35
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methoxyphenyl]methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137140371) is (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(C)cc1/N=C1\NC(=O)/C(=C/c2cc(Br)c(OCc3ccc(Br)cc3)c(OC)c2)S1.

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

The InChIKey is LCPHYQYUIQBHKX-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H22Br2N2O4S/c1-15-4-9-21(32-2)20(10-15)29-26-30-25(31)23(35-26)13-17-11-19(28)24(22(12-17)33-3)34-14-16-5-7-18(27)8-6-16/h4-13H,14H2,1-3H3,(H,29,30,31)/b23-13-.

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

(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 618.35 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137140371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).