(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride

C24H27ClN4O6S — CID 18583416

About (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride

(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride (PubChem CID 18583416) has the molecular formula C24H27ClN4O6S and a molecular weight of 535.02 g/mol. Its IUPAC name is (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
• PubChem CID: 18583416
• Molecular Formula: C24H27ClN4O6S
• Molecular Weight: 535.02 g/mol
• Exact Mass: 534.13
• IUPAC Name: (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
• SMILES: COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nc12.Cl
• InChI: InChI=1S/C24H26N4O6S.ClH/c1-32-19-8-9-20(33-2)23-22(19)25-24(35-23)27(12-11-26-13-15-34-16-14-26)21(29)10-5-17-3-6-18(7-4-17)28(30)31;/h3-10H,11-16H2,1-2H3;1H/b10-5+
• InChIKey: ITAHNDBTWYSPIA-OAZHBLANSA-N
• XLogP: 4.02
• TPSA: 107.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.02
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride?

The IUPAC name of (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride (CID 18583416) is (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride.

What is the SMILES notation for (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride?

The canonical SMILES for (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride is COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nc12.Cl.

What is the InChIKey of (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride?

The InChIKey is ITAHNDBTWYSPIA-OAZHBLANSA-N. The full InChI is InChI=1S/C24H26N4O6S.ClH/c1-32-19-8-9-20(33-2)23-22(19)25-24(35-23)27(12-11-26-13-15-34-16-14-26)21(29)10-5-17-3-6-18(7-4-17)28(30)31;/h3-10H,11-16H2,1-2H3;1H/b10-5+;.

What are the key properties of (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride?

(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride has a molecular weight of 535.02 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 18583416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).