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

C24H26N4O4S — CID 29137519

IUPAC(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCc1cccc2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C24H26N4O4S/c1-2-19-4-3-5-21-23(19)25-24(33-21)27(13-12-26-14-16-32-17-15-26)22(29)11-8-18-6-9-20(10-7-18)28(30)31/h3-11H,2,12-17H2,1H3/b11-8+
InChIKeyGEDOIRNDTQWGCG-DHZHZOJOSA-N
MW466.56 g/mol
LogP4.15
Rot. Bonds8

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

(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 29137519) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is (E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID29137519
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCc1cccc2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C24H26N4O4S/c1-2-19-4-3-5-21-23(19)25-24(33-21)27(13-12-26-14-16-32-17-15-26)22(29)11-8-18-6-9-20(10-7-18)28(30)31/h3-11H,2,12-17H2,1H3/b11-8+
InChIKeyGEDOIRNDTQWGCG-DHZHZOJOSA-N
XLogP4.15
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.15
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-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 73452253
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide
CID 18583062
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 29069818
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 18583416
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 29137496
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 29070598
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 74588875
(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 43999170
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 74757576
(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-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 29159759
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 73452278

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide (CID 29137519) is (E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide is CCc1cccc2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of (E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is GEDOIRNDTQWGCG-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-2-19-4-3-5-21-23(19)25-24(33-21)27(13-12-26-14-16-32-17-15-26)22(29)11-8-18-6-9-20(10-7-18)28(30)31/h3-11H,2,12-17H2,1H3/b11-8+.
What are the key properties of (E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 466.56 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 29137519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).