(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one

C26H18Cl3N3OS — CID 137118850

About (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137118850) has the molecular formula C26H18Cl3N3OS and a molecular weight of 526.88 g/mol. Its IUPAC name is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137118850
• Molecular Formula: C26H18Cl3N3OS
• Molecular Weight: 526.88 g/mol
• Exact Mass: 525.02
• IUPAC Name: (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(Cl)ccc1/N=C1\NC(=O)/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)S1
• InChI: InChI=1S/C26H18Cl3N3OS/c1-15-10-18(27)7-9-22(15)30-26-31-25(33)24(34-26)12-17-14-32(23-5-3-2-4-19(17)23)13-16-6-8-20(28)21(29)11-16/h2-12,14H,13H2,1H3,(H,30,31,33)/b24-12-
• InChIKey: AEJNVHXNGGCBDS-MSXFZWOLSA-N
• XLogP: 7.85
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.88
LogP ≤ 5	7.85
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 (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137118850) is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cc(Cl)ccc1/N=C1\NC(=O)/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)S1.

What is the InChIKey of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is AEJNVHXNGGCBDS-MSXFZWOLSA-N. The full InChI is InChI=1S/C26H18Cl3N3OS/c1-15-10-18(27)7-9-22(15)30-26-31-25(33)24(34-26)12-17-14-32(23-5-3-2-4-19(17)23)13-16-6-8-20(28)21(29)11-16/h2-12,14H,13H2,1H3,(H,30,31,33)/b24-12-.

What are the key properties of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 526.88 g/mol, XLogP of 7.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137118850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).