(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride

C20H18Cl2N4OS2 — CID 18589798

About (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride

(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride (PubChem CID 18589798) has the molecular formula C20H18Cl2N4OS2 and a molecular weight of 465.43 g/mol. Its IUPAC name is (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
• PubChem CID: 18589798
• Molecular Formula: C20H18Cl2N4OS2
• Molecular Weight: 465.43 g/mol
• Exact Mass: 464.03
• IUPAC Name: (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
• SMILES: Cl.O=C(/C=C/c1cccs1)N(CCCn1ccnc1)c1nc2c(Cl)cccc2s1
• InChI: InChI=1S/C20H17ClN4OS2.ClH/c21-16-5-1-6-17-19(16)23-20(28-17)25(11-3-10-24-12-9-22-14-24)18(26)8-7-15-4-2-13-27-15;/h1-2,4-9,12-14H,3,10-11H2;1H/b8-7+
• InChIKey: CGKRZNWAMJYHHA-USRGLUTNSA-N
• XLogP: 5.77
• 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	465.43
LogP ≤ 5	5.77
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 (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?

The IUPAC name of (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride (CID 18589798) is (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride.

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

The canonical SMILES for (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride is Cl.O=C(/C=C/c1cccs1)N(CCCn1ccnc1)c1nc2c(Cl)cccc2s1.

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

The InChIKey is CGKRZNWAMJYHHA-USRGLUTNSA-N. The full InChI is InChI=1S/C20H17ClN4OS2.ClH/c21-16-5-1-6-17-19(16)23-20(28-17)25(11-3-10-24-12-9-22-14-24)18(26)8-7-15-4-2-13-27-15;/h1-2,4-9,12-14H,3,10-11H2;1H/b8-7+;.

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

(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride has a molecular weight of 465.43 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride is sourced from PubChem (CID 18589798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).