N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide

C16H10N4O5S — CID 3449242

IUPACN-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1[N+](=O)[O-])Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C16H10N4O5S/c21-15(8-5-10-3-1-2-4-13(10)20(24)25)18-16-17-12-7-6-11(19(22)23)9-14(12)26-16/h1-9H,(H,17,18,21)
InChIKeyWVZUGIYSVUFWTN-UHFFFAOYSA-N
MW370.35 g/mol
LogP3.76
Rot. Bonds5

About N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide

N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 3449242) has the molecular formula C16H10N4O5S and a molecular weight of 370.35 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
PubChem CID3449242
Molecular FormulaC16H10N4O5S
Molecular Weight370.35 g/mol
Exact Mass370.04
IUPAC NameN-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1[N+](=O)[O-])Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C16H10N4O5S/c21-15(8-5-10-3-1-2-4-13(10)20(24)25)18-16-17-12-7-6-11(19(22)23)9-14(12)26-16/h1-9H,(H,17,18,21)
InChIKeyWVZUGIYSVUFWTN-UHFFFAOYSA-N
XLogP3.76
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
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'}

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Related Compounds

(E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19202304
(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 18084528
(E)-N'-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enehydrazide
CID 94844895
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 53268767
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 44819486
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 4048163
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3342143
(E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 891041
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
N-(2-chloro-4-nitrophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 3364955
N-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 891253
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide (CID 3449242) is N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide is O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is WVZUGIYSVUFWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O5S/c21-15(8-5-10-3-1-2-4-13(10)20(24)25)18-16-17-12-7-6-11(19(22)23)9-14(12)26-16/h1-9H,(H,17,18,21).
What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 370.35 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3449242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).