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

C7H4N2O3S — CID 641571

IUPAC6-nitro-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)
InChIKeyQITPMSSAFSZYOP-UHFFFAOYSA-N
MW196.19 g/mol
LogP1.50
Rot. Bonds1

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

6-nitro-3H-1,3-benzothiazol-2-one (PubChem CID 641571) has the molecular formula C7H4N2O3S and a molecular weight of 196.19 g/mol. Its IUPAC name is 6-nitro-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-nitro-3H-1,3-benzothiazol-2-one
PubChem CID641571
Molecular FormulaC7H4N2O3S
Molecular Weight196.19 g/mol
Exact Mass195.99
IUPAC Name6-nitro-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)
InChIKeyQITPMSSAFSZYOP-UHFFFAOYSA-N
XLogP1.50
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Benzothiazolone
CID 13625
2(3H)-Benzothiazolethione, 6-nitro-
CID 947375
3-methyl-6-amino-2(3H)-benzothiazolone
CID 10442296
5-Nitro-2,3-dihydro-1,3-benzothiazol-2-one
CID 579063
2(3H)-Benzothiazolone, 6-amino-
CID 6453329
6-Nitro-3-prop-2-enyl-1,3-benzothiazol-2-one
CID 743423
Methyl n-(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)carbamate
CID 71495737
Aminobenzothiazolol
CID 21413330
6-fluoro-5-nitro-2(3H)-benzothiazolone
CID 13957955
7-Fluoro-6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-one
CID 19868183
3-(Difluoromethyl)-6-nitro-1,3-benzothiazol-2-one
CID 153618756
4-Fluoro-3-methyl-6-nitro-1,3-benzothiazol-2-one
CID 156297813

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-nitro-3H-1,3-benzothiazol-2-one (CID 641571) is 6-nitro-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-nitro-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-nitro-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 6-nitro-3H-1,3-benzothiazol-2-one?
The InChIKey is QITPMSSAFSZYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10).
What are the key properties of 6-nitro-3H-1,3-benzothiazol-2-one?
6-nitro-3H-1,3-benzothiazol-2-one has a molecular weight of 196.19 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 641571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).