(E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

C22H16N4O3S — CID 18576660

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N(Cc1ccccn1)c1nc2ccccc2s1
InChIInChI=1S/C22H16N4O3S/c27-21(12-11-16-6-5-8-18(14-16)26(28)29)25(15-17-7-3-4-13-23-17)22-24-19-9-1-2-10-20(19)30-22/h1-14H,15H2/b12-11+
InChIKeyZENMLSZMYQSSDF-VAWYXSNFSA-N
MW416.46 g/mol
LogP4.85
Rot. Bonds6

About (E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 18576660) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID18576660
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N(Cc1ccccn1)c1nc2ccccc2s1
InChIInChI=1S/C22H16N4O3S/c27-21(12-11-16-6-5-8-18(14-16)26(28)29)25(15-17-7-3-4-13-23-17)22-24-19-9-1-2-10-20(19)30-22/h1-14H,15H2/b12-11+
InChIKeyZENMLSZMYQSSDF-VAWYXSNFSA-N
XLogP4.85
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.85
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

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 71962499
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 18582113
(E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
CID 18193244
(E)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 41117400
(E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 41056322
N-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 43985956
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-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 71962500
N-(6-chloro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 41055926
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78493674
(E)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 41346841

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 18576660) is (E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)N(Cc1ccccn1)c1nc2ccccc2s1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is ZENMLSZMYQSSDF-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H16N4O3S/c27-21(12-11-16-6-5-8-18(14-16)26(28)29)25(15-17-7-3-4-13-23-17)22-24-19-9-1-2-10-20(19)30-22/h1-14H,15H2/b12-11+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 416.46 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 18576660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).