(5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one

C29H19Cl2N3OS — CID 137080033

About (5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137080033) has the molecular formula C29H19Cl2N3OS and a molecular weight of 528.46 g/mol. Its IUPAC name is (5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137080033
• Molecular Formula: C29H19Cl2N3OS
• Molecular Weight: 528.46 g/mol
• Exact Mass: 527.06
• IUPAC Name: (5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1cn(Cc2ccc3ccccc3c2)c2ccccc12
• InChI: InChI=1S/C29H19Cl2N3OS/c30-23-9-5-10-24(27(23)31)32-29-33-28(35)26(36-29)15-21-17-34(25-11-4-3-8-22(21)25)16-18-12-13-19-6-1-2-7-20(19)14-18/h1-15,17H,16H2,(H,32,33,35)/b26-15+
• InChIKey: GXHTYCZVNJYATA-CVKSISIWSA-N
• XLogP: 8.04
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	8.04
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 (5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137080033) is (5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1cn(Cc2ccc3ccccc3c2)c2ccccc12.

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

The InChIKey is GXHTYCZVNJYATA-CVKSISIWSA-N. The full InChI is InChI=1S/C29H19Cl2N3OS/c30-23-9-5-10-24(27(23)31)32-29-33-28(35)26(36-29)15-21-17-34(25-11-4-3-8-22(21)25)16-18-12-13-19-6-1-2-7-20(19)14-18/h1-15,17H,16H2,(H,32,33,35)/b26-15+.

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

(5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 528.46 g/mol, XLogP of 8.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137080033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).