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

C27H21Cl2N3OS — CID 136825986

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

(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 136825986) has the molecular formula C27H21Cl2N3OS and a molecular weight of 506.46 g/mol. Its IUPAC name is (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 136825986
• Molecular Formula: C27H21Cl2N3OS
• Molecular Weight: 506.46 g/mol
• Exact Mass: 505.08
• IUPAC Name: (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)S2)cc1C
• InChI: InChI=1S/C27H21Cl2N3OS/c1-16-7-9-20(11-17(16)2)30-27-31-26(33)25(34-27)13-19-15-32(24-6-4-3-5-21(19)24)14-18-8-10-22(28)23(29)12-18/h3-13,15H,14H2,1-2H3,(H,30,31,33)/b25-13-
• InChIKey: CRHOSDJITXRACQ-MXAYSNPKSA-N
• XLogP: 7.50
• 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	506.46
LogP ≤ 5	7.50
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)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 136825986) is (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)S2)cc1C.

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

The InChIKey is CRHOSDJITXRACQ-MXAYSNPKSA-N. The full InChI is InChI=1S/C27H21Cl2N3OS/c1-16-7-9-20(11-17(16)2)30-27-31-26(33)25(34-27)13-19-15-32(24-6-4-3-5-21(19)24)14-18-8-10-22(28)23(29)12-18/h3-13,15H,14H2,1-2H3,(H,30,31,33)/b25-13-.

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

(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 506.46 g/mol, XLogP of 7.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 136825986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).