[2-(diethylamino)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate

C20H19N3O4S — CID 78737698

IUPAC[2-(diethylamino)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate
SMILESCCN(CC)c1nc2ccc(OC(=O)C=Cc3cccc([N+](=O)[O-])c3)cc2s1
InChIInChI=1S/C20H19N3O4S/c1-3-22(4-2)20-21-17-10-9-16(13-18(17)28-20)27-19(24)11-8-14-6-5-7-15(12-14)23(25)26/h5-13H,3-4H2,1-2H3
InChIKeyQOHZDJHUDLYGOK-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.67
Rot. Bonds7

About [2-(diethylamino)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate

[2-(diethylamino)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate (PubChem CID 78737698) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is [2-(diethylamino)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(diethylamino)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate
PubChem CID78737698
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name[2-(diethylamino)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate
SMILESCCN(CC)c1nc2ccc(OC(=O)C=Cc3cccc([N+](=O)[O-])c3)cc2s1
InChIInChI=1S/C20H19N3O4S/c1-3-22(4-2)20-21-17-10-9-16(13-18(17)28-20)27-19(24)11-8-14-6-5-7-15(12-14)23(25)26/h5-13H,3-4H2,1-2H3
InChIKeyQOHZDJHUDLYGOK-UHFFFAOYSA-N
XLogP4.67
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.67
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
CID 18193244
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 73338536
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 18582113
(E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 44945130
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 71962499
(E)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 41346841
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 73452278
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78493674
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride
CID 73452277
(E)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 41348133
N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 74757555
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(diethylamino)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate (CID 78737698) is [2-(diethylamino)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(diethylamino)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(diethylamino)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate is CCN(CC)c1nc2ccc(OC(=O)C=Cc3cccc([N+](=O)[O-])c3)cc2s1.
What is the InChIKey of [2-(diethylamino)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is QOHZDJHUDLYGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-3-22(4-2)20-21-17-10-9-16(13-18(17)28-20)27-19(24)11-8-14-6-5-7-15(12-14)23(25)26/h5-13H,3-4H2,1-2H3.
What are the key properties of [2-(diethylamino)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate?
[2-(diethylamino)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 397.46 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 78737698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).