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

C15H10N4O3S — CID 50878878

IUPAC7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
SMILESCc1cccc2nc(Nc3nc4ccc([N+](=O)[O-])cc4s3)oc12
InChIInChI=1S/C15H10N4O3S/c1-8-3-2-4-11-13(8)22-14(16-11)18-15-17-10-6-5-9(19(20)21)7-12(10)23-15/h2-7H,1H3,(H,16,17,18)
InChIKeyWQTKGLPGJYZVJO-UHFFFAOYSA-N
MW326.34 g/mol
LogP4.40
Rot. Bonds3

About 7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine

7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine (PubChem CID 50878878) has the molecular formula C15H10N4O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
PubChem CID50878878
Molecular FormulaC15H10N4O3S
Molecular Weight326.34 g/mol
Exact Mass326.05
IUPAC Name7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
SMILESCc1cccc2nc(Nc3nc4ccc([N+](=O)[O-])cc4s3)oc12
InChIInChI=1S/C15H10N4O3S/c1-8-3-2-4-11-13(8)22-14(16-11)18-15-17-10-6-5-9(19(20)21)7-12(10)23-15/h2-7H,1H3,(H,16,17,18)
InChIKeyWQTKGLPGJYZVJO-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

2-(8-methyl-2-oxochromen-4-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 54584605
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878908
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575284
N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine
CID 56575945
4-[(6-nitro-1,3-benzothiazol-2-yl)amino]-10H-acridin-9-one
CID 5325416
5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878814
2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 7489954
6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine
CID 95146064
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 17066546

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of 7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine (CID 50878878) is 7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine is Cc1cccc2nc(Nc3nc4ccc([N+](=O)[O-])cc4s3)oc12.
What is the InChIKey of 7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
The InChIKey is WQTKGLPGJYZVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O3S/c1-8-3-2-4-11-13(8)22-14(16-11)18-15-17-10-6-5-9(19(20)21)7-12(10)23-15/h2-7H,1H3,(H,16,17,18).
What are the key properties of 7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
7-methyl-N-(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 7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 50878878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).