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

C26H29ClN4O4S — CID 121055227

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

(E)-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride (PubChem CID 121055227) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is (E)-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride
• PubChem CID: 121055227
• Molecular Formula: C26H29ClN4O4S
• Molecular Weight: 529.06 g/mol
• Exact Mass: 528.16
• IUPAC Name: (E)-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride
• SMILES: COc1cc(/C=C/C(=O)N(CCCn2ccnc2)c2nc3c(C)cccc3s2)cc(OC)c1OC.Cl
• InChI: InChI=1S/C26H28N4O4S.ClH/c1-18-7-5-8-22-24(18)28-26(35-22)30(13-6-12-29-14-11-27-17-29)23(31)10-9-19-15-20(32-2)25(34-4)21(16-19)33-3;/h5,7-11,14-17H,6,12-13H2,1-4H3;1H/b10-9+
• InChIKey: HEJKAPKDUASPNC-RRABGKBLSA-N
• XLogP: 5.39
• TPSA: 78.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.06
LogP ≤ 5	5.39
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-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride?

The IUPAC name of (E)-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride (CID 121055227) is (E)-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride.

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

The canonical SMILES for (E)-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride is COc1cc(/C=C/C(=O)N(CCCn2ccnc2)c2nc3c(C)cccc3s2)cc(OC)c1OC.Cl.

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

The InChIKey is HEJKAPKDUASPNC-RRABGKBLSA-N. The full InChI is InChI=1S/C26H28N4O4S.ClH/c1-18-7-5-8-22-24(18)28-26(35-22)30(13-6-12-29-14-11-27-17-29)23(31)10-9-19-15-20(32-2)25(34-4)21(16-19)33-3;/h5,7-11,14-17H,6,12-13H2,1-4H3;1H/b10-9+;.

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

(E)-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride has a molecular weight of 529.06 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 121055227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).