N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide

C21H22N4O4S — CID 73451151

IUPACN-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc2nc(N(CCN(C)C)C(=O)C=Cc3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C21H22N4O4S/c1-23(2)12-13-24(21-22-18-10-9-17(29-3)14-19(18)30-21)20(26)11-6-15-4-7-16(8-5-15)25(27)28/h4-11,14H,12-13H2,1-3H3
InChIKeyXIRIJNWXPAXVQH-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.82
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide

N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 73451151) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID73451151
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc2nc(N(CCN(C)C)C(=O)C=Cc3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C21H22N4O4S/c1-23(2)12-13-24(21-22-18-10-9-17(29-3)14-19(18)30-21)20(26)11-6-15-4-7-16(8-5-15)25(27)28/h4-11,14H,12-13H2,1-3H3
InChIKeyXIRIJNWXPAXVQH-UHFFFAOYSA-N
XLogP3.82
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 74757555
(Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41348156
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 74757520
(Z)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18572486
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide
CID 44945985
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 18581761
(E)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 44909230
(Z)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41343686
(Z)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 41344116
(E)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 44945248
(E)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 41348133
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78493674

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 73451151) is N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is COc1ccc2nc(N(CCN(C)C)C(=O)C=Cc3ccc([N+](=O)[O-])cc3)sc2c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is XIRIJNWXPAXVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-23(2)12-13-24(21-22-18-10-9-17(29-3)14-19(18)30-21)20(26)11-6-15-4-7-16(8-5-15)25(27)28/h4-11,14H,12-13H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 426.50 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 73451151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).