(Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide

C22H24N4O4S — CID 41348156

IUPAC(Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc2sc(N(CCCN(C)C)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C22H24N4O4S/c1-24(2)13-4-14-25(22-23-19-15-18(30-3)10-11-20(19)31-22)21(27)12-7-16-5-8-17(9-6-16)26(28)29/h5-12,15H,4,13-14H2,1-3H3/b12-7-
InChIKeyHXTWFVSRDDDIRJ-GHXNOFRVSA-N
MW440.53 g/mol
LogP4.21
Rot. Bonds9

About (Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide

(Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 41348156) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is (Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID41348156
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name(Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc2sc(N(CCCN(C)C)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C22H24N4O4S/c1-24(2)13-4-14-25(22-23-19-15-18(30-3)10-11-20(19)31-22)21(27)12-7-16-5-8-17(9-6-16)26(28)29/h5-12,15H,4,13-14H2,1-3H3/b12-7-
InChIKeyHXTWFVSRDDDIRJ-GHXNOFRVSA-N
XLogP4.21
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.21
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'}

Analyze (Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide 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

(E)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 41348133
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 73451151
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-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 74757555
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 44930877
(Z)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41343686
(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-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 44909230
(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
(Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 18564020
N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 91939064
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 41348131

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 41348156) is (Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is COc1ccc2sc(N(CCCN(C)C)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc2c1.
What is the InChIKey of (Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is HXTWFVSRDDDIRJ-GHXNOFRVSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-24(2)13-4-14-25(22-23-19-15-18(30-3)10-11-20(19)31-22)21(27)12-7-16-5-8-17(9-6-16)26(28)29/h5-12,15H,4,13-14H2,1-3H3/b12-7-.
What are the key properties of (Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
(Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 440.53 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 41348156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).