N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide

C17H13N3O3S — CID 678894

IUPACN-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESCc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C17H13N3O3S/c1-11-5-7-12(8-6-11)15-10-24-17(18-15)19-16(21)13-3-2-4-14(9-13)20(22)23/h2-10H,1H3,(H,18,19,21)
InChIKeyCNZKCAOEYCTGLC-UHFFFAOYSA-N
MW339.38 g/mol
LogP4.28
Rot. Bonds4

About N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide

N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide (PubChem CID 678894) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
PubChem CID678894
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC NameN-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESCc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C17H13N3O3S/c1-11-5-7-12(8-6-11)15-10-24-17(18-15)19-16(21)13-3-2-4-14(9-13)20(22)23/h2-10H,1H3,(H,18,19,21)
InChIKeyCNZKCAOEYCTGLC-UHFFFAOYSA-N
XLogP4.28
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 54.28
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'}

Analyze N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide (CID 678894) is N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide is Cc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The InChIKey is CNZKCAOEYCTGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-11-5-7-12(8-6-11)15-10-24-17(18-15)19-16(21)13-3-2-4-14(9-13)20(22)23/h2-10H,1H3,(H,18,19,21).
What are the key properties of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide has a molecular weight of 339.38 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 678894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).