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

C22H24N4O4S — CID 41343770

IUPAC(Z)-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCOc1cccc2sc(N(CCN(C)C)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C22H24N4O4S/c1-4-30-18-6-5-7-19-21(18)23-22(31-19)25(15-14-24(2)3)20(27)13-10-16-8-11-17(12-9-16)26(28)29/h5-13H,4,14-15H2,1-3H3/b13-10-
InChIKeyLBULCKWDWIYKIQ-RAXLEYEMSA-N
MW440.53 g/mol
LogP4.21
Rot. Bonds9

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

(Z)-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 41343770) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is (Z)-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID41343770
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name(Z)-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCOc1cccc2sc(N(CCN(C)C)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C22H24N4O4S/c1-4-30-18-6-5-7-19-21(18)23-22(31-19)25(15-14-24(2)3)20(27)13-10-16-8-11-17(12-9-16)26(28)29/h5-13H,4,14-15H2,1-3H3/b13-10-
InChIKeyLBULCKWDWIYKIQ-RAXLEYEMSA-N
XLogP4.21
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.21
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

(Z)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41343686
N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 91939064
(Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 18564020
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44930320
2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 41343805
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 74757576
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 74757520
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 78494435
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78493697
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 74757507
N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 74769053
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 73451151

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 41343770) is (Z)-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is CCOc1cccc2sc(N(CCN(C)C)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of (Z)-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is LBULCKWDWIYKIQ-RAXLEYEMSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-4-30-18-6-5-7-19-21(18)23-22(31-19)25(15-14-24(2)3)20(27)13-10-16-8-11-17(12-9-16)26(28)29/h5-13H,4,14-15H2,1-3H3/b13-10-.
What are the key properties of (Z)-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
(Z)-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 440.53 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 41343770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).