2-chloro-N-[(Z)-3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C24H19ClN4O2S — CID 137231510

About 2-chloro-N-[(Z)-3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

2-chloro-N-[(Z)-3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 137231510) has the molecular formula C24H19ClN4O2S and a molecular weight of 462.96 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(Z)-3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 137231510
• Molecular Formula: C24H19ClN4O2S
• Molecular Weight: 462.96 g/mol
• Exact Mass: 462.09
• IUPAC Name: 2-chloro-N-[(Z)-3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1[nH]c2ccccc2c1C=NNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C24H19ClN4O2S/c1-15-19(17-8-3-5-11-21(17)27-15)14-26-29-24(31)22(13-16-7-6-12-32-16)28-23(30)18-9-2-4-10-20(18)25/h2-14,27H,1H3,(H,28,30)(H,29,31)/b22-13-,26-14?
• InChIKey: VYHPTBVVJFWIIB-NOBHJTLCSA-N
• XLogP: 5.11
• TPSA: 86.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.96
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(Z)-3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[(Z)-3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 137231510) is 2-chloro-N-[(Z)-3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[(Z)-3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[(Z)-3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1[nH]c2ccccc2c1C=NNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1Cl.

What is the InChIKey of 2-chloro-N-[(Z)-3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is VYHPTBVVJFWIIB-NOBHJTLCSA-N. The full InChI is InChI=1S/C24H19ClN4O2S/c1-15-19(17-8-3-5-11-21(17)27-15)14-26-29-24(31)22(13-16-7-6-12-32-16)28-23(30)18-9-2-4-10-20(18)25/h2-14,27H,1H3,(H,28,30)(H,29,31)/b22-13-,26-14?.

What are the key properties of 2-chloro-N-[(Z)-3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

2-chloro-N-[(Z)-3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 462.96 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(Z)-3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 137231510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).