2-chloro-N-[3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C25H18ClN3O3S — CID 4102768

About 2-chloro-N-[3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

2-chloro-N-[3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 4102768) has the molecular formula C25H18ClN3O3S and a molecular weight of 475.96 g/mol. Its IUPAC name is 2-chloro-N-[3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 4102768
• Molecular Formula: C25H18ClN3O3S
• Molecular Weight: 475.96 g/mol
• Exact Mass: 475.08
• IUPAC Name: 2-chloro-N-[3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(NN=Cc1c(O)ccc2ccccc12)C(=Cc1cccs1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H18ClN3O3S/c26-21-10-4-3-9-19(21)24(31)28-22(14-17-7-5-13-33-17)25(32)29-27-15-20-18-8-2-1-6-16(18)11-12-23(20)30/h1-15,30H,(H,28,31)(H,29,32)
• InChIKey: HBKJSGCWJDEUIZ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 90.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.96
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 4102768) is 2-chloro-N-[3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for 2-chloro-N-[3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(NN=Cc1c(O)ccc2ccccc12)C(=Cc1cccs1)NC(=O)c1ccccc1Cl.

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

The InChIKey is HBKJSGCWJDEUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O3S/c26-21-10-4-3-9-19(21)24(31)28-22(14-17-7-5-13-33-17)25(32)29-27-15-20-18-8-2-1-6-16(18)11-12-23(20)30/h1-15,30H,(H,28,31)(H,29,32).

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

2-chloro-N-[3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 475.96 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 4102768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).