N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine

C16H12N4O4S — CID 50878873

IUPACN-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine
SMILESCOc1cc([N+](=O)[O-])cc2sc(Nc3nc4cc(C)ccc4o3)nc12
InChIInChI=1S/C16H12N4O4S/c1-8-3-4-11-10(5-8)17-15(24-11)19-16-18-14-12(23-2)6-9(20(21)22)7-13(14)25-16/h3-7H,1-2H3,(H,17,18,19)
InChIKeyJADGZSPOOXHGDQ-UHFFFAOYSA-N
MW356.36 g/mol
LogP4.41
Rot. Bonds4

About N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine

N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine (PubChem CID 50878873) has the molecular formula C16H12N4O4S and a molecular weight of 356.36 g/mol. Its IUPAC name is N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine
PubChem CID50878873
Molecular FormulaC16H12N4O4S
Molecular Weight356.36 g/mol
Exact Mass356.06
IUPAC NameN-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine
SMILESCOc1cc([N+](=O)[O-])cc2sc(Nc3nc4cc(C)ccc4o3)nc12
InChIInChI=1S/C16H12N4O4S/c1-8-3-4-11-10(5-8)17-15(24-11)19-16-18-14-12(23-2)6-9(20(21)22)7-13(14)25-16/h3-7H,1-2H3,(H,17,18,19)
InChIKeyJADGZSPOOXHGDQ-UHFFFAOYSA-N
XLogP4.41
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878872
5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878814
N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878908
2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine
CID 50878851
5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878910
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254504
2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 17177238
2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine
CID 50878765
2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine
CID 50878811
N-(6-chloro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine
CID 50879330
methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3108024
2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177149

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine?
The IUPAC name of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine (CID 50878873) is N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine is COc1cc([N+](=O)[O-])cc2sc(Nc3nc4cc(C)ccc4o3)nc12.
What is the InChIKey of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine?
The InChIKey is JADGZSPOOXHGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S/c1-8-3-4-11-10(5-8)17-15(24-11)19-16-18-14-12(23-2)6-9(20(21)22)7-13(14)25-16/h3-7H,1-2H3,(H,17,18,19).
What are the key properties of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine?
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine has a molecular weight of 356.36 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 50878873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).