4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide

C12H11N3O3S — CID 879594

IUPAC4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
SMILESCc1csc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H11N3O3S/c1-7-3-4-9(5-10(7)15(17)18)11(16)14-12-13-8(2)6-19-12/h3-6H,1-2H3,(H,13,14,16)
InChIKeyPSDWKGVLWRDPNI-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.92
Rot. Bonds3

About 4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide

4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide (PubChem CID 879594) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
PubChem CID879594
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
SMILESCc1csc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H11N3O3S/c1-7-3-4-9(5-10(7)15(17)18)11(16)14-12-13-8(2)6-19-12/h3-6H,1-2H3,(H,13,14,16)
InChIKeyPSDWKGVLWRDPNI-UHFFFAOYSA-N
XLogP2.92
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide (CID 879594) is 4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide is Cc1csc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The InChIKey is PSDWKGVLWRDPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-7-3-4-9(5-10(7)15(17)18)11(16)14-12-13-8(2)6-19-12/h3-6H,1-2H3,(H,13,14,16).
What are the key properties of 4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide has a molecular weight of 277.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 879594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).