3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium

C21H23N4O3S+ — CID 7294781

IUPAC3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)/C=C\c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1
InChIInChI=1S/C21H22N4O3S/c1-23(2)14-5-15-24(21-22-18-6-3-4-7-19(18)29-21)20(26)13-10-16-8-11-17(12-9-16)25(27)28/h3-4,6-13H,5,14-15H2,1-2H3/p+1/b13-10-
InChIKeyYZCOUOZFSUJXCI-RAXLEYEMSA-O
MW411.51 g/mol
LogP2.79
Rot. Bonds8

About 3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium

3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium (PubChem CID 7294781) has the molecular formula C21H23N4O3S+ and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium
PubChem CID7294781
Molecular FormulaC21H23N4O3S+
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)/C=C\c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1
InChIInChI=1S/C21H22N4O3S/c1-23(2)14-5-15-24(21-22-18-6-3-4-7-19(18)29-21)20(26)13-10-16-8-11-17(12-9-16)25(27)28/h3-4,6-13H,5,14-15H2,1-2H3/p+1/b13-10-
InChIKeyYZCOUOZFSUJXCI-RAXLEYEMSA-O
XLogP2.79
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 73452253
3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium
CID 7512598
(E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
CID 18193244
(Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41348156
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
(Z)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41343686
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 73451151
(E)-N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41110090
3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium
CID 7577510
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

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium (CID 7294781) is 3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium is C[NH+](C)CCCN(C(=O)/C=C\c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1.
What is the InChIKey of 3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium?
The InChIKey is YZCOUOZFSUJXCI-RAXLEYEMSA-O. The full InChI is InChI=1S/C21H22N4O3S/c1-23(2)14-5-15-24(21-22-18-6-3-4-7-19(18)29-21)20(26)13-10-16-8-11-17(12-9-16)25(27)28/h3-4,6-13H,5,14-15H2,1-2H3/p+1/b13-10-.
What are the key properties of 3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium?
3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium has a molecular weight of 411.51 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7294781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).