N-(2-methyl-1,3-benzothiazol-6-yl)-2-(2-nitrophenoxy)acetamide

C16H13N3O4S — CID 2109063

IUPACN-(2-methyl-1,3-benzothiazol-6-yl)-2-(2-nitrophenoxy)acetamide
SMILESCc1nc2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2s1
InChIInChI=1S/C16H13N3O4S/c1-10-17-12-7-6-11(8-15(12)24-10)18-16(20)9-23-14-5-3-2-4-13(14)19(21)22/h2-8H,9H2,1H3,(H,18,20)
InChIKeyKUGHGLVQTJOUSW-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.53
Rot. Bonds5

About N-(2-methyl-1,3-benzothiazol-6-yl)-2-(2-nitrophenoxy)acetamide

N-(2-methyl-1,3-benzothiazol-6-yl)-2-(2-nitrophenoxy)acetamide (PubChem CID 2109063) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzothiazol-6-yl)-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzothiazol-6-yl)-2-(2-nitrophenoxy)acetamide
PubChem CID2109063
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC NameN-(2-methyl-1,3-benzothiazol-6-yl)-2-(2-nitrophenoxy)acetamide
SMILESCc1nc2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2s1
InChIInChI=1S/C16H13N3O4S/c1-10-17-12-7-6-11(8-15(12)24-10)18-16(20)9-23-14-5-3-2-4-13(14)19(21)22/h2-8H,9H2,1H3,(H,18,20)
InChIKeyKUGHGLVQTJOUSW-UHFFFAOYSA-N
XLogP3.53
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-methyl-1,3-benzothiazol-6-yl)-2-(2-nitrophenoxy)acetamide 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-(2-methyl-1,3-benzothiazol-6-yl)-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-2-(2-nitrophenoxy)acetamide (CID 2109063) is N-(2-methyl-1,3-benzothiazol-6-yl)-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(2-methyl-1,3-benzothiazol-6-yl)-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-(2-methyl-1,3-benzothiazol-6-yl)-2-(2-nitrophenoxy)acetamide is Cc1nc2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2s1.
What is the InChIKey of N-(2-methyl-1,3-benzothiazol-6-yl)-2-(2-nitrophenoxy)acetamide?
The InChIKey is KUGHGLVQTJOUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-10-17-12-7-6-11(8-15(12)24-10)18-16(20)9-23-14-5-3-2-4-13(14)19(21)22/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of N-(2-methyl-1,3-benzothiazol-6-yl)-2-(2-nitrophenoxy)acetamide?
N-(2-methyl-1,3-benzothiazol-6-yl)-2-(2-nitrophenoxy)acetamide has a molecular weight of 343.36 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzothiazol-6-yl)-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 2109063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).