3-methyl-6-nitro-1,3-benzothiazol-2-imine

C8H7N3O2S — CID 610527

IUPAC3-methyl-6-nitro-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C8H7N3O2S/c1-10-6-3-2-5(11(12)13)4-7(6)14-8(10)9/h2-4,9H,1H3/b9-8-
InChIKeyYNEYOQIUYCTUST-HJWRWDBZSA-N
MW209.23 g/mol
LogP1.63
Rot. Bonds1

About 3-methyl-6-nitro-1,3-benzothiazol-2-imine

3-methyl-6-nitro-1,3-benzothiazol-2-imine (PubChem CID 610527) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 3-methyl-6-nitro-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-methyl-6-nitro-1,3-benzothiazol-2-imine
PubChem CID610527
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name3-methyl-6-nitro-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C8H7N3O2S/c1-10-6-3-2-5(11(12)13)4-7(6)14-8(10)9/h2-4,9H,1H3/b9-8-
InChIKeyYNEYOQIUYCTUST-HJWRWDBZSA-N
XLogP1.63
TPSA71.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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(3H)-Benzothiazolethione, 6-nitro-
CID 947375
3-Methyl-1,3-benzothiazol-2(3H)-imine
CID 84642
2(3H)-Benzothiazolone, 6-nitro-
CID 641571
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)pentanamide
CID 2313050
3-Methyl-2,3-dihydro-1,3-benzothiazol-2-imine hydroiodide
CID 19011660
6-Nitro-3-prop-2-enyl-1,3-benzothiazol-2-one
CID 743423
2(3H)-benzothiazolone, 3-methyl-6-nitro-
CID 641570
N-(3-methyl-1,3-benzothiazol-2-ylidene)hydroxylamine
CID 71945446
3-(Difluoromethyl)-6-nitro-1,3-benzothiazol-2-one
CID 153618756
4-Fluoro-3-methyl-6-nitro-1,3-benzothiazol-2-one
CID 156297813
3-ethylbenzo[d]thiazol-2(3H)-imine
CID 591719
3-Methyl-2-nitrosoiminobenzothiazoline
CID 258610

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-nitro-1,3-benzothiazol-2-imine?
The IUPAC name of 3-methyl-6-nitro-1,3-benzothiazol-2-imine (CID 610527) is 3-methyl-6-nitro-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-methyl-6-nitro-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-methyl-6-nitro-1,3-benzothiazol-2-imine is [H]/N=c1\sc2cc([N+](=O)[O-])ccc2n1C.
What is the InChIKey of 3-methyl-6-nitro-1,3-benzothiazol-2-imine?
The InChIKey is YNEYOQIUYCTUST-HJWRWDBZSA-N. The full InChI is InChI=1S/C8H7N3O2S/c1-10-6-3-2-5(11(12)13)4-7(6)14-8(10)9/h2-4,9H,1H3/b9-8-.
What are the key properties of 3-methyl-6-nitro-1,3-benzothiazol-2-imine?
3-methyl-6-nitro-1,3-benzothiazol-2-imine has a molecular weight of 209.23 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-nitro-1,3-benzothiazol-2-imine is sourced from PubChem (CID 610527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).