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

C25H18Br2Cl2N2O3S — CID 126018789

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

(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one (PubChem CID 126018789) has the molecular formula C25H18Br2Cl2N2O3S and a molecular weight of 657.21 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one
• PubChem CID: 126018789
• Molecular Formula: C25H18Br2Cl2N2O3S
• Molecular Weight: 657.21 g/mol
• Exact Mass: 653.88
• IUPAC Name: (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N/c3ccc(Br)c(Cl)c3)N(C)C2=O)cc(Cl)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C25H18Br2Cl2N2O3S/c1-31-24(32)22(35-25(31)30-17-7-8-18(27)19(28)12-17)11-15-9-20(29)23(21(10-15)33-2)34-13-14-3-5-16(26)6-4-14/h3-12H,13H2,1-2H3/b22-11-,30-25+
• InChIKey: JFPIFBCVQCNAOZ-FVJQQFDVSA-N
• XLogP: 8.34
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.21
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
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)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one (CID 126018789) is (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3ccc(Br)c(Cl)c3)N(C)C2=O)cc(Cl)c1OCc1ccc(Br)cc1.

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

The InChIKey is JFPIFBCVQCNAOZ-FVJQQFDVSA-N. The full InChI is InChI=1S/C25H18Br2Cl2N2O3S/c1-31-24(32)22(35-25(31)30-17-7-8-18(27)19(28)12-17)11-15-9-20(29)23(21(10-15)33-2)34-13-14-3-5-16(26)6-4-14/h3-12H,13H2,1-2H3/b22-11-,30-25+.

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

(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 657.21 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126018789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).