N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-nitrophenyl)prop-2-enamide

C23H24N4O5S — CID 74757595

IUPACN-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCN(CC)CCN(C(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C23H24N4O5S/c1-3-25(4-2)11-12-26(22(28)10-7-16-5-8-17(9-6-16)27(29)30)23-24-18-13-19-20(32-15-31-19)14-21(18)33-23/h5-10,13-14H,3-4,11-12,15H2,1-2H3
InChIKeyNDPMZPFQXVGHLN-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.32
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-nitrophenyl)prop-2-enamide

N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 74757595) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID74757595
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC NameN-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCN(CC)CCN(C(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C23H24N4O5S/c1-3-25(4-2)11-12-26(22(28)10-7-16-5-8-17(9-6-16)27(29)30)23-24-18-13-19-20(32-15-31-19)14-21(18)33-23/h5-10,13-14H,3-4,11-12,15H2,1-2H3
InChIKeyNDPMZPFQXVGHLN-UHFFFAOYSA-N
XLogP4.32
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(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
N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 74757555
2-chloro-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitrobenzamide
CID 41345852
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride
CID 44926410
(Z)-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41346322
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43960549
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-[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
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 29070598
(Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41348156

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 74757595) is N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-nitrophenyl)prop-2-enamide is CCN(CC)CCN(C(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1nc2cc3c(cc2s1)OCO3.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is NDPMZPFQXVGHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-3-25(4-2)11-12-26(22(28)10-7-16-5-8-17(9-6-16)27(29)30)23-24-18-13-19-20(32-15-31-19)14-21(18)33-23/h5-10,13-14H,3-4,11-12,15H2,1-2H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-nitrophenyl)prop-2-enamide?
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 468.54 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 74757595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).