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

C7H4N2O3S — CID 579063

IUPAC5-nitro-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C7H4N2O3S/c10-7-8-5-3-4(9(11)12)1-2-6(5)13-7/h1-3H,(H,8,10)
InChIKeyGLRHCXKQSXFQHY-UHFFFAOYSA-N
MW196.19 g/mol
LogP1.50
Rot. Bonds1

About 5-nitro-3H-1,3-benzothiazol-2-one

5-nitro-3H-1,3-benzothiazol-2-one (PubChem CID 579063) has the molecular formula C7H4N2O3S and a molecular weight of 196.19 g/mol. Its IUPAC name is 5-nitro-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-nitro-3H-1,3-benzothiazol-2-one
PubChem CID579063
Molecular FormulaC7H4N2O3S
Molecular Weight196.19 g/mol
Exact Mass195.99
IUPAC Name5-nitro-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C7H4N2O3S/c10-7-8-5-3-4(9(11)12)1-2-6(5)13-7/h1-3H,(H,8,10)
InChIKeyGLRHCXKQSXFQHY-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)-Benzothiazolone, 6-nitro-
CID 641571
5-Nitrobenzothiazole-2-thiol
CID 4995376
5-Amino-2,3-dihydro-1,3-benzothiazol-2-one
CID 45077046
5-Amino-3-methyl-2,3-dihydro-1,3-benzothiazol-2-one
CID 89417194
N-[2-(2-aminophenyl)sulfanyl-5-nitrophenyl]acetamide
CID 2795673
N-(3-Nitro-4-phenylsulfanyl-phenyl)-acetamide
CID 68458075
6-fluoro-5-isocyanato-3H-1,3-benzothiazol-2-one
CID 12056794
6-fluoro-5-nitro-2(3H)-benzothiazolone
CID 13957955
6-Fluoro-5-nitro-3-(prop-2-en-1-yl)-1,3-benzothiazol-2(3H)-one
CID 13960981
5-amino-6-fluorobenzo[d]thiazol-2(3H)-one
CID 14458685
7-fluoro-5-nitro-3H-1,3-benzothiazole-2-thione
CID 137521637

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3H-1,3-benzothiazol-2-one?
The IUPAC name of 5-nitro-3H-1,3-benzothiazol-2-one (CID 579063) is 5-nitro-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 5-nitro-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 5-nitro-3H-1,3-benzothiazol-2-one is O=c1[nH]c2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 5-nitro-3H-1,3-benzothiazol-2-one?
The InChIKey is GLRHCXKQSXFQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O3S/c10-7-8-5-3-4(9(11)12)1-2-6(5)13-7/h1-3H,(H,8,10).
What are the key properties of 5-nitro-3H-1,3-benzothiazol-2-one?
5-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 5-nitro-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 579063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).