N-(1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide

C15H11N3O3S — CID 745509

IUPACN-(1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nc3ccccc3s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O3S/c1-9-10(5-4-7-12(9)18(20)21)14(19)17-15-16-11-6-2-3-8-13(11)22-15/h2-8H,1H3,(H,16,17,19)
InChIKeySIHVIDMIKNQGPY-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.77
Rot. Bonds3

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

N-(1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide (PubChem CID 745509) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
PubChem CID745509
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nc3ccccc3s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O3S/c1-9-10(5-4-7-12(9)18(20)21)14(19)17-15-16-11-6-2-3-8-13(11)22-15/h2-8H,1H3,(H,16,17,19)
InChIKeySIHVIDMIKNQGPY-UHFFFAOYSA-N
XLogP3.77
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.77
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-(1,3-benzothiazol-2-yl)-2-methyl-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-(1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide (CID 745509) is N-(1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2nc3ccccc3s2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
The InChIKey is SIHVIDMIKNQGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-9-10(5-4-7-12(9)18(20)21)14(19)17-15-16-11-6-2-3-8-13(11)22-15/h2-8H,1H3,(H,16,17,19).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
N-(1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide has a molecular weight of 313.34 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 745509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).