N-(2-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide

C15H11N3O3S — CID 739314

IUPACN-(2-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide
SMILESCc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1
InChIInChI=1S/C15H11N3O3S/c1-9-16-13-7-4-11(8-14(13)22-9)17-15(19)10-2-5-12(6-3-10)18(20)21/h2-8H,1H3,(H,17,19)
InChIKeyDVJDZLANQYACDV-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.77
Rot. Bonds3

About N-(2-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide

N-(2-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide (PubChem CID 739314) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide
PubChem CID739314
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC NameN-(2-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide
SMILESCc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1
InChIInChI=1S/C15H11N3O3S/c1-9-16-13-7-4-11(8-14(13)22-9)17-15(19)10-2-5-12(6-3-10)18(20)21/h2-8H,1H3,(H,17,19)
InChIKeyDVJDZLANQYACDV-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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide?
The IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide (CID 739314) is N-(2-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(2-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide?
The canonical SMILES for N-(2-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide is Cc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1.
What is the InChIKey of N-(2-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide?
The InChIKey is DVJDZLANQYACDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-9-16-13-7-4-11(8-14(13)22-9)17-15(19)10-2-5-12(6-3-10)18(20)21/h2-8H,1H3,(H,17,19).
What are the key properties of N-(2-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide?
N-(2-methyl-1,3-benzothiazol-6-yl)-4-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-(2-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide is sourced from PubChem (CID 739314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).