2-methyl-N-(1-methylpyrazol-3-yl)-6-nitro-1,3-benzothiazol-5-amine

C12H11N5O2S — CID 79781355

IUPAC2-methyl-N-(1-methylpyrazol-3-yl)-6-nitro-1,3-benzothiazol-5-amine
SMILESCc1nc2cc(Nc3ccn(C)n3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C12H11N5O2S/c1-7-13-9-5-8(14-12-3-4-16(2)15-12)10(17(18)19)6-11(9)20-7/h3-6H,1-2H3,(H,14,15)
InChIKeyYDQWNCHFEAXIQE-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.99
Rot. Bonds3

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

2-methyl-N-(1-methylpyrazol-3-yl)-6-nitro-1,3-benzothiazol-5-amine (PubChem CID 79781355) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-methyl-N-(1-methylpyrazol-3-yl)-6-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name2-methyl-N-(1-methylpyrazol-3-yl)-6-nitro-1,3-benzothiazol-5-amine
PubChem CID79781355
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Name2-methyl-N-(1-methylpyrazol-3-yl)-6-nitro-1,3-benzothiazol-5-amine
SMILESCc1nc2cc(Nc3ccn(C)n3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C12H11N5O2S/c1-7-13-9-5-8(14-12-3-4-16(2)15-12)10(17(18)19)6-11(9)20-7/h3-6H,1-2H3,(H,14,15)
InChIKeyYDQWNCHFEAXIQE-UHFFFAOYSA-N
XLogP2.99
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.99
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

N-(4-fluoro-2-nitrophenyl)-1-methylpyrazol-3-amine
CID 115574116
2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine
CID 43450558
2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine
CID 63295749
N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 104762503
N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 43450544
2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 80584256
5-methyl-N-(1-methylpyrazol-3-yl)-4-nitropyridin-2-amine
CID 83266661
1-methyl-N-(4-methyl-3-nitrophenyl)pyrazol-3-amine
CID 79779512
6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol
CID 107849026
N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43450549
methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate
CID 43515123
2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine
CID 104762364

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-methylpyrazol-3-yl)-6-nitro-1,3-benzothiazol-5-amine?
The IUPAC name of 2-methyl-N-(1-methylpyrazol-3-yl)-6-nitro-1,3-benzothiazol-5-amine (CID 79781355) is 2-methyl-N-(1-methylpyrazol-3-yl)-6-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for 2-methyl-N-(1-methylpyrazol-3-yl)-6-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for 2-methyl-N-(1-methylpyrazol-3-yl)-6-nitro-1,3-benzothiazol-5-amine is Cc1nc2cc(Nc3ccn(C)n3)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-methyl-N-(1-methylpyrazol-3-yl)-6-nitro-1,3-benzothiazol-5-amine?
The InChIKey is YDQWNCHFEAXIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c1-7-13-9-5-8(14-12-3-4-16(2)15-12)10(17(18)19)6-11(9)20-7/h3-6H,1-2H3,(H,14,15).
What are the key properties of 2-methyl-N-(1-methylpyrazol-3-yl)-6-nitro-1,3-benzothiazol-5-amine?
2-methyl-N-(1-methylpyrazol-3-yl)-6-nitro-1,3-benzothiazol-5-amine has a molecular weight of 289.32 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-methylpyrazol-3-yl)-6-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 79781355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).