4-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)-3,5-dinitrobenzamide

C12H10N4O5S — CID 38163157

IUPAC4-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)/N=c2\sccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O5S/c1-7-9(15(18)19)5-8(6-10(7)16(20)21)11(17)13-12-14(2)3-4-22-12/h3-6H,1-2H3/b13-12-
InChIKeyQNOQNSRLAPANDO-SEYXRHQNSA-N
MW322.30 g/mol
LogP1.95
Rot. Bonds3

About 4-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)-3,5-dinitrobenzamide

4-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)-3,5-dinitrobenzamide (PubChem CID 38163157) has the molecular formula C12H10N4O5S and a molecular weight of 322.30 g/mol. Its IUPAC name is 4-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)-3,5-dinitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)-3,5-dinitrobenzamide
PubChem CID38163157
Molecular FormulaC12H10N4O5S
Molecular Weight322.30 g/mol
Exact Mass322.04
IUPAC Name4-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)/N=c2\sccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O5S/c1-7-9(15(18)19)5-8(6-10(7)16(20)21)11(17)13-12-14(2)3-4-22-12/h3-6H,1-2H3/b13-12-
InChIKeyQNOQNSRLAPANDO-SEYXRHQNSA-N
XLogP1.95
TPSA120.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-imidazol-1-yl-N-(3-methyl-1,3-thiazol-2-ylidene)-3-nitrobenzamide
CID 51146735
3,5-dimethoxy-4-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide
CID 38162531
N-(3-methyl-1,3-thiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide
CID 31288535
N-(3-methyl-1,3-thiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 24687249
3,4-dimethyl-5-(methylsulfamoyl)-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide
CID 24660465
N-(3-methyl-1,3-thiazol-2-ylidene)pyridine-4-carboxamide
CID 31303207
N-(3-methyl-1,3-thiazol-2-ylidene)-1-oxidopyridin-1-ium-4-carboxamide
CID 38163154
4-ethyl-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide
CID 38163110
4-[(S)-methylsulfinyl]-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide
CID 95148026
3-(dimethylamino)-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide
CID 31289913
N-(3-methyl-1,3-thiazol-2-ylidene)-5-nitro-2-piperidin-1-ylbenzamide
CID 55332753
4-(methylsulfonylmethyl)-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide
CID 9101363

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)-3,5-dinitrobenzamide?
The IUPAC name of 4-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)-3,5-dinitrobenzamide (CID 38163157) is 4-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)-3,5-dinitrobenzamide.
What is the SMILES notation for 4-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)-3,5-dinitrobenzamide?
The canonical SMILES for 4-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)-3,5-dinitrobenzamide is Cc1c([N+](=O)[O-])cc(C(=O)/N=c2\sccn2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)-3,5-dinitrobenzamide?
The InChIKey is QNOQNSRLAPANDO-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H10N4O5S/c1-7-9(15(18)19)5-8(6-10(7)16(20)21)11(17)13-12-14(2)3-4-22-12/h3-6H,1-2H3/b13-12-.
What are the key properties of 4-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)-3,5-dinitrobenzamide?
4-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)-3,5-dinitrobenzamide has a molecular weight of 322.30 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)-3,5-dinitrobenzamide is sourced from PubChem (CID 38163157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).