(5Z)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one

C29H22BrCl2N3O2S — CID 137107706

About (5Z)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137107706) has the molecular formula C29H22BrCl2N3O2S and a molecular weight of 627.39 g/mol. Its IUPAC name is (5Z)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137107706
• Molecular Formula: C29H22BrCl2N3O2S
• Molecular Weight: 627.39 g/mol
• Exact Mass: 625.00
• IUPAC Name: (5Z)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)c(C)n1-c1ccc(OCc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C29H22BrCl2N3O2S/c1-17-13-20(14-27-28(36)34-29(38-27)33-22-7-12-25(31)26(32)15-22)18(2)35(17)23-8-10-24(11-9-23)37-16-19-3-5-21(30)6-4-19/h3-15H,16H2,1-2H3,(H,33,34,36)/b27-14-
• InChIKey: VZPCABGDROVQQT-VYYCAZPPSA-N
• XLogP: 8.63
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.39
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 137107706) is (5Z)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one is Cc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)c(C)n1-c1ccc(OCc2ccc(Br)cc2)cc1.

What is the InChIKey of (5Z)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is VZPCABGDROVQQT-VYYCAZPPSA-N. The full InChI is InChI=1S/C29H22BrCl2N3O2S/c1-17-13-20(14-27-28(36)34-29(38-27)33-22-7-12-25(31)26(32)15-22)18(2)35(17)23-8-10-24(11-9-23)37-16-19-3-5-21(30)6-4-19/h3-15H,16H2,1-2H3,(H,33,34,36)/b27-14-.

What are the key properties of (5Z)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 627.39 g/mol, XLogP of 8.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137107706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).