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

C22H23ClN4O4S — CID 73452253

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

N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride (PubChem CID 73452253) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
• PubChem CID: 73452253
• Molecular Formula: C22H23ClN4O4S
• Molecular Weight: 474.97 g/mol
• Exact Mass: 474.11
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
• SMILES: Cl.O=C(C=Cc1ccc([N+](=O)[O-])cc1)N(CCN1CCOCC1)c1nc2ccccc2s1
• InChI: InChI=1S/C22H22N4O4S.ClH/c27-21(10-7-17-5-8-18(9-6-17)26(28)29)25(12-11-24-13-15-30-16-14-24)22-23-19-3-1-2-4-20(19)31-22;/h1-10H,11-16H2;1H
• InChIKey: ZIXPMGYSLWWOPB-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 88.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.97
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride (CID 73452253) is N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride.

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

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride is Cl.O=C(C=Cc1ccc([N+](=O)[O-])cc1)N(CCN1CCOCC1)c1nc2ccccc2s1.

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

The InChIKey is ZIXPMGYSLWWOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S.ClH/c27-21(10-7-17-5-8-18(9-6-17)26(28)29)25(12-11-24-13-15-30-16-14-24)22-23-19-3-1-2-4-20(19)31-22;/h1-10H,11-16H2;1H.

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

N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride has a molecular weight of 474.97 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 73452253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).