N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide

C20H19FN4O3S — CID 78493674

IUPACN-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(C)CCN(C(=O)C=Cc1cccc([N+](=O)[O-])c1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C20H19FN4O3S/c1-23(2)10-11-24(20-22-17-8-7-15(21)13-18(17)29-20)19(26)9-6-14-4-3-5-16(12-14)25(27)28/h3-9,12-13H,10-11H2,1-2H3
InChIKeyNHUBCJQASRCYSC-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.95
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide

N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 78493674) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID78493674
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(C)CCN(C(=O)C=Cc1cccc([N+](=O)[O-])c1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C20H19FN4O3S/c1-23(2)10-11-24(20-22-17-8-7-15(21)13-18(17)29-20)19(26)9-6-14-4-3-5-16(12-14)25(27)28/h3-9,12-13H,10-11H2,1-2H3
InChIKeyNHUBCJQASRCYSC-UHFFFAOYSA-N
XLogP3.95
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 41346841
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 71962719
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 16821540
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78493697
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 78494418
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 74757507
(E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
CID 18193244
(E)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 41348133
(E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 7208043
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 30508613
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-thiophen-2-ylmethylideneamino]prop-2-enamide
CID 44943160
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 73451151

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 78493674) is N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is CN(C)CCN(C(=O)C=Cc1cccc([N+](=O)[O-])c1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is NHUBCJQASRCYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-23(2)10-11-24(20-22-17-8-7-15(21)13-18(17)29-20)19(26)9-6-14-4-3-5-16(12-14)25(27)28/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 414.46 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 78493674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).