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

C15H10N4O3S — CID 50878908

IUPACN-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
SMILESCc1cc([N+](=O)[O-])cc2sc(Nc3nc4ccccc4o3)nc12
InChIInChI=1S/C15H10N4O3S/c1-8-6-9(19(20)21)7-12-13(8)17-15(23-12)18-14-16-10-4-2-3-5-11(10)22-14/h2-7H,1H3,(H,16,17,18)
InChIKeyUXTIUMUZUNPSLD-UHFFFAOYSA-N
MW326.34 g/mol
LogP4.40
Rot. Bonds3

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

N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine (PubChem CID 50878908) has the molecular formula C15H10N4O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
PubChem CID50878908
Molecular FormulaC15H10N4O3S
Molecular Weight326.34 g/mol
Exact Mass326.05
IUPAC NameN-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
SMILESCc1cc([N+](=O)[O-])cc2sc(Nc3nc4ccccc4o3)nc12
InChIInChI=1S/C15H10N4O3S/c1-8-6-9(19(20)21)7-12-13(8)17-15(23-12)18-14-16-10-4-2-3-5-11(10)22-14/h2-7H,1H3,(H,16,17,18)
InChIKeyUXTIUMUZUNPSLD-UHFFFAOYSA-N
XLogP4.40
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878814
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine
CID 50878873
5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878872
7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878878
2-bromo-4-methyl-6-nitro-1,3-benzothiazole
CID 167154176
2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine
CID 50878765
5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878910
azane;2,4-dimethyl-6-nitro-1,3-benzothiazole
CID 154945938
N-(5-chloro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50879036
N-(1-benzofuran-2-yl)-4-methyl-1,3-benzothiazol-2-amine
CID 141408571
N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine
CID 50879002
2-N-(5-chloro-1,3-benzoxazol-2-yl)-6-methyl-1,3-benzothiazole-2,4-diamine
CID 50878957

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine (CID 50878908) is N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine is Cc1cc([N+](=O)[O-])cc2sc(Nc3nc4ccccc4o3)nc12.
What is the InChIKey of N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
The InChIKey is UXTIUMUZUNPSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O3S/c1-8-6-9(19(20)21)7-12-13(8)17-15(23-12)18-14-16-10-4-2-3-5-11(10)22-14/h2-7H,1H3,(H,16,17,18).
What are the key properties of N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine has a molecular weight of 326.34 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 50878908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).