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

C23H26N4O4S — CID 74757555

IUPACN-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCN(CC)CCN(C(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1nc2ccc(OC)cc2s1
InChIInChI=1S/C23H26N4O4S/c1-4-25(5-2)14-15-26(23-24-20-12-11-19(31-3)16-21(20)32-23)22(28)13-8-17-6-9-18(10-7-17)27(29)30/h6-13,16H,4-5,14-15H2,1-3H3
InChIKeyTXLDYOQSYUWUCA-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.60
Rot. Bonds10

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

N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 74757555) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID74757555
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCN(CC)CCN(C(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1nc2ccc(OC)cc2s1
InChIInChI=1S/C23H26N4O4S/c1-4-25(5-2)14-15-26(23-24-20-12-11-19(31-3)16-21(20)32-23)22(28)13-8-17-6-9-18(10-7-17)27(29)30/h6-13,16H,4-5,14-15H2,1-3H3
InChIKeyTXLDYOQSYUWUCA-UHFFFAOYSA-N
XLogP4.60
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.60
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-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 73451151
(E)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 44909230
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 74757595
(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-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 18581761
(Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41348156
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide
CID 44945985
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 74757520
(E)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride
CID 53352734
(Z)-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41346322
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 74757576
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 44909302

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 74757555) is N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is CCN(CC)CCN(C(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1nc2ccc(OC)cc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is TXLDYOQSYUWUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-4-25(5-2)14-15-26(23-24-20-12-11-19(31-3)16-21(20)32-23)22(28)13-8-17-6-9-18(10-7-17)27(29)30/h6-13,16H,4-5,14-15H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 454.55 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 74757555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).