(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

C30H26ClN3O2S — CID 137136517

About (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137136517) has the molecular formula C30H26ClN3O2S and a molecular weight of 528.08 g/mol. Its IUPAC name is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137136517
• Molecular Formula: C30H26ClN3O2S
• Molecular Weight: 528.08 g/mol
• Exact Mass: 527.14
• IUPAC Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2cc(C)n(-c3ccc(OCc4ccccc4)cc3)c2C)S1
• InChI: InChI=1S/C30H26ClN3O2S/c1-19-16-23(17-28-29(35)33-30(37-28)32-27-11-7-10-26(31)20(27)2)21(3)34(19)24-12-14-25(15-13-24)36-18-22-8-5-4-6-9-22/h4-17H,18H2,1-3H3,(H,32,33,35)/b28-17+
• InChIKey: HLTROFSMAIDEPS-OGLMXYFKSA-N
• XLogP: 7.53
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.08
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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 (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137136517) is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2cc(C)n(-c3ccc(OCc4ccccc4)cc3)c2C)S1.

What is the InChIKey of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is HLTROFSMAIDEPS-OGLMXYFKSA-N. The full InChI is InChI=1S/C30H26ClN3O2S/c1-19-16-23(17-28-29(35)33-30(37-28)32-27-11-7-10-26(31)20(27)2)21(3)34(19)24-12-14-25(15-13-24)36-18-22-8-5-4-6-9-22/h4-17H,18H2,1-3H3,(H,32,33,35)/b28-17+.

What are the key properties of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 528.08 g/mol, XLogP of 7.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137136517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).