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

C20H16ClN3OS — CID 135521826

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

(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135521826) has the molecular formula C20H16ClN3OS and a molecular weight of 381.89 g/mol. Its IUPAC name is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135521826
• Molecular Formula: C20H16ClN3OS
• Molecular Weight: 381.89 g/mol
• Exact Mass: 381.07
• IUPAC Name: (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(Cl)ccc1/N=C1\NC(=O)/C(=C/c2cn(C)c3ccccc23)S1
• InChI: InChI=1S/C20H16ClN3OS/c1-12-9-14(21)7-8-16(12)22-20-23-19(25)18(26-20)10-13-11-24(2)17-6-4-3-5-15(13)17/h3-11H,1-2H3,(H,22,23,25)/b18-10-
• InChIKey: SOCFKPYFLDHHSU-ZDLGFXPLSA-N
• XLogP: 5.03
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.89
LogP ≤ 5	5.03
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-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one (CID 135521826) is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one.

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

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

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

The InChIKey is SOCFKPYFLDHHSU-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H16ClN3OS/c1-12-9-14(21)7-8-16(12)22-20-23-19(25)18(26-20)10-13-11-24(2)17-6-4-3-5-15(13)17/h3-11H,1-2H3,(H,22,23,25)/b18-10-.

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

(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 381.89 g/mol, XLogP of 5.03, 2 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-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135521826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).