4-chloro-N-[(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

C24H13Br2Cl3N2O3S — CID 137124324

About 4-chloro-N-[(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

4-chloro-N-[(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (PubChem CID 137124324) has the molecular formula C24H13Br2Cl3N2O3S and a molecular weight of 675.61 g/mol. Its IUPAC name is 4-chloro-N-[(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
• PubChem CID: 137124324
• Molecular Formula: C24H13Br2Cl3N2O3S
• Molecular Weight: 675.61 g/mol
• Exact Mass: 671.81
• IUPAC Name: 4-chloro-N-[(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
• SMILES: O=C1N/C(=N\C(=O)c2ccc(Cl)cc2)S/C1=C\c1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
• InChI: InChI=1S/C24H13Br2Cl3N2O3S/c25-16-7-13(8-17(26)21(16)34-11-12-1-6-18(28)19(29)9-12)10-20-23(33)31-24(35-20)30-22(32)14-2-4-15(27)5-3-14/h1-10H,11H2,(H,30,31,32,33)/b20-10-
• InChIKey: RVGPHOKTVGFADK-JMIUGGIZSA-N
• XLogP: 8.15
• TPSA: 67.76 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	675.61
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 4-chloro-N-[(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

The IUPAC name of 4-chloro-N-[(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (CID 137124324) is 4-chloro-N-[(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.

What is the SMILES notation for 4-chloro-N-[(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

The canonical SMILES for 4-chloro-N-[(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is O=C1N/C(=N\C(=O)c2ccc(Cl)cc2)S/C1=C\c1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1.

What is the InChIKey of 4-chloro-N-[(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

The InChIKey is RVGPHOKTVGFADK-JMIUGGIZSA-N. The full InChI is InChI=1S/C24H13Br2Cl3N2O3S/c25-16-7-13(8-17(26)21(16)34-11-12-1-6-18(28)19(29)9-12)10-20-23(33)31-24(35-20)30-22(32)14-2-4-15(27)5-3-14/h1-10H,11H2,(H,30,31,32,33)/b20-10-.

What are the key properties of 4-chloro-N-[(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

4-chloro-N-[(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide has a molecular weight of 675.61 g/mol, XLogP of 8.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is sourced from PubChem (CID 137124324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).