(E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride

C26H28Cl2N4O4S — CID 121055314

About (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride

(E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride (PubChem CID 121055314) has the molecular formula C26H28Cl2N4O4S and a molecular weight of 563.51 g/mol. Its IUPAC name is (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride
• PubChem CID: 121055314
• Molecular Formula: C26H28Cl2N4O4S
• Molecular Weight: 563.51 g/mol
• Exact Mass: 562.12
• IUPAC Name: (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride
• SMILES: COc1cc(/C=C/C(=O)N(CCCn2ccnc2)c2nc3c(C)ccc(Cl)c3s2)cc(OC)c1OC.Cl
• InChI: InChI=1S/C26H27ClN4O4S.ClH/c1-17-6-8-19(27)25-23(17)29-26(36-25)31(12-5-11-30-13-10-28-16-30)22(32)9-7-18-14-20(33-2)24(35-4)21(15-18)34-3;/h6-10,13-16H,5,11-12H2,1-4H3;1H/b9-7+
• InChIKey: NQEVDWYCFSXDCG-BXTVWIJMSA-N
• XLogP: 6.04
• TPSA: 78.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride?

The IUPAC name of (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride (CID 121055314) is (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride.

What is the SMILES notation for (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride?

The canonical SMILES for (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride is COc1cc(/C=C/C(=O)N(CCCn2ccnc2)c2nc3c(C)ccc(Cl)c3s2)cc(OC)c1OC.Cl.

What is the InChIKey of (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride?

The InChIKey is NQEVDWYCFSXDCG-BXTVWIJMSA-N. The full InChI is InChI=1S/C26H27ClN4O4S.ClH/c1-17-6-8-19(27)25-23(17)29-26(36-25)31(12-5-11-30-13-10-28-16-30)22(32)9-7-18-14-20(33-2)24(35-4)21(15-18)34-3;/h6-10,13-16H,5,11-12H2,1-4H3;1H/b9-7+;.

What are the key properties of (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride?

(E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride has a molecular weight of 563.51 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 121055314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).