(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C25H17BrCl4N2O2S — CID 137020875

About (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137020875) has the molecular formula C25H17BrCl4N2O2S and a molecular weight of 631.21 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137020875
• Molecular Formula: C25H17BrCl4N2O2S
• Molecular Weight: 631.21 g/mol
• Exact Mass: 627.89
• IUPAC Name: (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/N=C2\NC(=O)/C(=C/c3cc(Cl)c(OCc4ccc(Cl)cc4Cl)c(Cl)c3)S2)cc(C)c1Br
• InChI: InChI=1S/C25H17BrCl4N2O2S/c1-12-5-17(6-13(2)22(12)26)31-25-32-24(33)21(35-25)9-14-7-19(29)23(20(30)8-14)34-11-15-3-4-16(27)10-18(15)28/h3-10H,11H2,1-2H3,(H,31,32,33)/b21-9-
• InChIKey: KAZWWOCKVUHTIO-NKVSQWTQSA-N
• XLogP: 9.15
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.21
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', '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)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137020875) is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is Cc1cc(/N=C2\NC(=O)/C(=C/c3cc(Cl)c(OCc4ccc(Cl)cc4Cl)c(Cl)c3)S2)cc(C)c1Br.

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

The InChIKey is KAZWWOCKVUHTIO-NKVSQWTQSA-N. The full InChI is InChI=1S/C25H17BrCl4N2O2S/c1-12-5-17(6-13(2)22(12)26)31-25-32-24(33)21(35-25)9-14-7-19(29)23(20(30)8-14)34-11-15-3-4-16(27)10-18(15)28/h3-10H,11H2,1-2H3,(H,31,32,33)/b21-9-.

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

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 631.21 g/mol, XLogP of 9.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137020875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).