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

C8H6N2O3S — CID 641570

IUPAC3-methyl-6-nitro-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C8H6N2O3S/c1-9-6-3-2-5(10(12)13)4-7(6)14-8(9)11/h2-4H,1H3
InChIKeyCJXCQSBVVCCJCG-UHFFFAOYSA-N
MW210.21 g/mol
LogP1.51
Rot. Bonds1

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

3-methyl-6-nitro-1,3-benzothiazol-2-one (PubChem CID 641570) has the molecular formula C8H6N2O3S and a molecular weight of 210.21 g/mol. Its IUPAC name is 3-methyl-6-nitro-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-nitro-1,3-benzothiazol-2-one
PubChem CID641570
Molecular FormulaC8H6N2O3S
Molecular Weight210.21 g/mol
Exact Mass210.01
IUPAC Name3-methyl-6-nitro-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C8H6N2O3S/c1-9-6-3-2-5(10(12)13)4-7(6)14-8(9)11/h2-4H,1H3
InChIKeyCJXCQSBVVCCJCG-UHFFFAOYSA-N
XLogP1.51
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 51.51
H-Bond Donors ≤ 50
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
2(3H)-Benzothiazolone, 6-nitro-
CID 641571
6-Amino-3-methyl-2,3-dihydro-1,3-benzothiazol-2-one
CID 10442296
2(3H)-Benzothiazolone, 3-methyl-
CID 76031
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)pentanamide
CID 2313050
N-(3-Allyl-2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)acetamide
CID 677119
6-Nitro-3-prop-2-enyl-1,3-benzothiazol-2-one
CID 743423
3-Methyl-6-nitro-3H-benzothiazol-2-ylideneamine
CID 610527
3-Methyl-2-benzothiazolinone hydrochloride
CID 10130411
3-Methyl-2-benzo-thiazolinone hydrochloride hydrate
CID 129851081
6-Fluoro-5-nitro-3-(prop-2-en-1-yl)-1,3-benzothiazol-2(3H)-one
CID 13960981
7-Fluoro-6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one
CID 19868183

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-nitro-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-nitro-1,3-benzothiazol-2-one (CID 641570) is 3-methyl-6-nitro-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-6-nitro-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-nitro-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-methyl-6-nitro-1,3-benzothiazol-2-one?
The InChIKey is CJXCQSBVVCCJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S/c1-9-6-3-2-5(10(12)13)4-7(6)14-8(9)11/h2-4H,1H3.
What are the key properties of 3-methyl-6-nitro-1,3-benzothiazol-2-one?
3-methyl-6-nitro-1,3-benzothiazol-2-one has a molecular weight of 210.21 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 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-one is sourced from PubChem (CID 641570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).