(E)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride

C23H22ClN5O4S — CID 44909230

IUPAC(E)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
SMILESCOc1ccc2nc(N(CCCn3ccnc3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2c1.Cl
InChIInChI=1S/C23H21N5O4S.ClH/c1-32-19-8-9-20-21(15-19)33-23(25-20)27(13-2-12-26-14-11-24-16-26)22(29)10-5-17-3-6-18(7-4-17)28(30)31;/h3-11,14-16H,2,12-13H2,1H3;1H/b10-5+;
InChIKeyYOVSDZPYVDIHIA-OAZHBLANSA-N
MW499.98 g/mol
LogP4.97
Rot. Bonds9

About (E)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride

(E)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride (PubChem CID 44909230) has the molecular formula C23H22ClN5O4S and a molecular weight of 499.98 g/mol. Its IUPAC name is (E)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
PubChem CID44909230
Molecular FormulaC23H22ClN5O4S
Molecular Weight499.98 g/mol
Exact Mass499.11
IUPAC Name(E)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
SMILESCOc1ccc2nc(N(CCCn3ccnc3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2c1.Cl
InChIInChI=1S/C23H21N5O4S.ClH/c1-32-19-8-9-20-21(15-19)33-23(25-20)27(13-2-12-26-14-11-24-16-26)22(29)10-5-17-3-6-18(7-4-17)28(30)31;/h3-11,14-16H,2,12-13H2,1H3;1H/b10-5+;
InChIKeyYOVSDZPYVDIHIA-OAZHBLANSA-N
XLogP4.97
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 54.97
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

(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 44909302
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 44909674
(E)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide;hydrochloride
CID 44909233
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 18581761
N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 74757555
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 73451151
(Z)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18572486
(Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41348156
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride
CID 44909666
N-(3-imidazol-1-ylpropyl)-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44909209
4-tert-butyl-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44909237
5-chloro-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 18589917

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride (CID 44909230) is (E)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride is COc1ccc2nc(N(CCCn3ccnc3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2c1.Cl.
What is the InChIKey of (E)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride?
The InChIKey is YOVSDZPYVDIHIA-OAZHBLANSA-N. The full InChI is InChI=1S/C23H21N5O4S.ClH/c1-32-19-8-9-20-21(15-19)33-23(25-20)27(13-2-12-26-14-11-24-16-26)22(29)10-5-17-3-6-18(7-4-17)28(30)31;/h3-11,14-16H,2,12-13H2,1H3;1H/b10-5+;.
What are the key properties of (E)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride?
(E)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride has a molecular weight of 499.98 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 44909230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).