2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-2-(1H-indol-3-yl)acetic acid

C19H12Cl2N4O2S — CID 140611605

About 2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-2-(1H-indol-3-yl)acetic acid

2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-2-(1H-indol-3-yl)acetic acid (PubChem CID 140611605) has the molecular formula C19H12Cl2N4O2S and a molecular weight of 431.30 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-2-(1H-indol-3-yl)acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-2-(1H-indol-3-yl)acetic acid
• PubChem CID: 140611605
• Molecular Formula: C19H12Cl2N4O2S
• Molecular Weight: 431.30 g/mol
• Exact Mass: 430.01
• IUPAC Name: 2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-2-(1H-indol-3-yl)acetic acid
• SMILES: O=C(O)C(=NNc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1c[nH]c2ccccc12
• InChI: InChI=1S/C19H12Cl2N4O2S/c20-13-6-5-10(7-14(13)21)16-9-28-19(23-16)25-24-17(18(26)27)12-8-22-15-4-2-1-3-11(12)15/h1-9,22H,(H,23,25)(H,26,27)
• InChIKey: SEFTWILJKNOEKB-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 90.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.30
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-2-(1H-indol-3-yl)acetic acid?

The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-2-(1H-indol-3-yl)acetic acid (CID 140611605) is 2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-2-(1H-indol-3-yl)acetic acid.

What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-2-(1H-indol-3-yl)acetic acid?

The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-2-(1H-indol-3-yl)acetic acid is O=C(O)C(=NNc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1c[nH]c2ccccc12.

What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-2-(1H-indol-3-yl)acetic acid?

The InChIKey is SEFTWILJKNOEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N4O2S/c20-13-6-5-10(7-14(13)21)16-9-28-19(23-16)25-24-17(18(26)27)12-8-22-15-4-2-1-3-11(12)15/h1-9,22H,(H,23,25)(H,26,27).

What are the key properties of 2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-2-(1H-indol-3-yl)acetic acid?

2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-2-(1H-indol-3-yl)acetic acid has a molecular weight of 431.30 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-2-(1H-indol-3-yl)acetic acid is sourced from PubChem (CID 140611605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).