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

C27H21ClN4O3S — CID 137118766

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

(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137118766) has the molecular formula C27H21ClN4O3S and a molecular weight of 517.01 g/mol. Its IUPAC name is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137118766
• Molecular Formula: C27H21ClN4O3S
• Molecular Weight: 517.01 g/mol
• Exact Mass: 516.10
• IUPAC Name: (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(Cl)ccc1/N=C1\NC(=O)/C(=C/c2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)S1
• InChI: InChI=1S/C27H21ClN4O3S/c1-16-13-19(28)9-12-23(16)29-27-30-26(33)25(36-27)14-22-17(2)31(24-6-4-3-5-21(22)24)15-18-7-10-20(11-8-18)32(34)35/h3-14H,15H2,1-2H3,(H,29,30,33)/b25-14-
• InChIKey: QURAASVQDGYCQO-QFEZKATASA-N
• XLogP: 6.76
• TPSA: 89.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.01
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137118766) is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cc(Cl)ccc1/N=C1\NC(=O)/C(=C/c2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)S1.

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

The InChIKey is QURAASVQDGYCQO-QFEZKATASA-N. The full InChI is InChI=1S/C27H21ClN4O3S/c1-16-13-19(28)9-12-23(16)29-27-30-26(33)25(36-27)14-22-17(2)31(24-6-4-3-5-21(22)24)15-18-7-10-20(11-8-18)32(34)35/h3-14H,15H2,1-2H3,(H,29,30,33)/b25-14-.

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

(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 517.01 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137118766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).