6-(4-nitrobenzoyl)-3H-1,3-benzothiazol-2-one

C14H8N2O4S — CID 11472096

IUPAC6-(4-nitrobenzoyl)-3H-1,3-benzothiazol-2-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C14H8N2O4S/c17-13(8-1-4-10(5-2-8)16(19)20)9-3-6-11-12(7-9)21-14(18)15-11/h1-7H,(H,15,18)
InChIKeyXOELCHUNADDTMS-UHFFFAOYSA-N
MW300.30 g/mol
LogP2.73
Rot. Bonds3

About 6-(4-nitrobenzoyl)-3H-1,3-benzothiazol-2-one

6-(4-nitrobenzoyl)-3H-1,3-benzothiazol-2-one (PubChem CID 11472096) has the molecular formula C14H8N2O4S and a molecular weight of 300.30 g/mol. Its IUPAC name is 6-(4-nitrobenzoyl)-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-(4-nitrobenzoyl)-3H-1,3-benzothiazol-2-one
PubChem CID11472096
Molecular FormulaC14H8N2O4S
Molecular Weight300.30 g/mol
Exact Mass300.02
IUPAC Name6-(4-nitrobenzoyl)-3H-1,3-benzothiazol-2-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C14H8N2O4S/c17-13(8-1-4-10(5-2-8)16(19)20)9-3-6-11-12(7-9)21-14(18)15-11/h1-7H,(H,15,18)
InChIKeyXOELCHUNADDTMS-UHFFFAOYSA-N
XLogP2.73
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 52.73
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

6-nitro-3H-1,3-benzothiazol-2-one;propane
CID 144618967
4-(4-nitrobenzoyl)benzoate
CID 6943506
6-(2-aminoacetyl)-3H-1,3-benzothiazol-2-one;hydrochloride
CID 18002792
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
(3-fluorophenyl)-(4-nitrophenyl)methanone
CID 24722816
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
(4-nitrophenyl)-(1H-pyrrol-3-yl)methanone
CID 10703913
2-hydroxy-5-(4-nitrobenzoyl)benzoic acid
CID 151278706
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
4-(4-nitrobenzoyl)benzoic acid;trioxochromium
CID 174849994

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrobenzoyl)-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-(4-nitrobenzoyl)-3H-1,3-benzothiazol-2-one (CID 11472096) is 6-(4-nitrobenzoyl)-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-(4-nitrobenzoyl)-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-(4-nitrobenzoyl)-3H-1,3-benzothiazol-2-one is O=C(c1ccc([N+](=O)[O-])cc1)c1ccc2[nH]c(=O)sc2c1.
What is the InChIKey of 6-(4-nitrobenzoyl)-3H-1,3-benzothiazol-2-one?
The InChIKey is XOELCHUNADDTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O4S/c17-13(8-1-4-10(5-2-8)16(19)20)9-3-6-11-12(7-9)21-14(18)15-11/h1-7H,(H,15,18).
What are the key properties of 6-(4-nitrobenzoyl)-3H-1,3-benzothiazol-2-one?
6-(4-nitrobenzoyl)-3H-1,3-benzothiazol-2-one has a molecular weight of 300.30 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrobenzoyl)-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 11472096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).