N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide

C21H19ClN4OS2 — CID 73452703

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 73452703) has the molecular formula C21H19ClN4OS2 and a molecular weight of 443.00 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
• PubChem CID: 73452703
• Molecular Formula: C21H19ClN4OS2
• Molecular Weight: 443.00 g/mol
• Exact Mass: 442.07
• IUPAC Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
• SMILES: Cc1ccc(Cl)c2sc(N(CCCn3ccnc3)C(=O)C=Cc3cccs3)nc12
• InChI: InChI=1S/C21H19ClN4OS2/c1-15-5-7-17(22)20-19(15)24-21(29-20)26(11-3-10-25-12-9-23-14-25)18(27)8-6-16-4-2-13-28-16/h2,4-9,12-14H,3,10-11H2,1H3
• InChIKey: DQBFTBJJVMWETP-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.00
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide?

The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide (CID 73452703) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide.

What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide?

The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide is Cc1ccc(Cl)c2sc(N(CCCn3ccnc3)C(=O)C=Cc3cccs3)nc12.

What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide?

The InChIKey is DQBFTBJJVMWETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS2/c1-15-5-7-17(22)20-19(15)24-21(29-20)26(11-3-10-25-12-9-23-14-25)18(27)8-6-16-4-2-13-28-16/h2,4-9,12-14H,3,10-11H2,1H3.

What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide?

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 443.00 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 73452703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).