2-(4-chlorophenyl)-5-nitro-1,2-benzothiazol-3-one

C13H7ClN2O3S — CID 56683581

IUPAC2-(4-chlorophenyl)-5-nitro-1,2-benzothiazol-3-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2sn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H7ClN2O3S/c14-8-1-3-9(4-2-8)15-13(17)11-7-10(16(18)19)5-6-12(11)20-15/h1-7H
InChIKeyYWFZZWAWDKRZIA-UHFFFAOYSA-N
MW306.73 g/mol
LogP3.61
Rot. Bonds2

About 2-(4-chlorophenyl)-5-nitro-1,2-benzothiazol-3-one

2-(4-chlorophenyl)-5-nitro-1,2-benzothiazol-3-one (PubChem CID 56683581) has the molecular formula C13H7ClN2O3S and a molecular weight of 306.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-nitro-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-nitro-1,2-benzothiazol-3-one
PubChem CID56683581
Molecular FormulaC13H7ClN2O3S
Molecular Weight306.73 g/mol
Exact Mass305.99
IUPAC Name2-(4-chlorophenyl)-5-nitro-1,2-benzothiazol-3-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2sn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H7ClN2O3S/c14-8-1-3-9(4-2-8)15-13(17)11-7-10(16(18)19)5-6-12(11)20-15/h1-7H
InChIKeyYWFZZWAWDKRZIA-UHFFFAOYSA-N
XLogP3.61
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 53.61
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-ethyl-5-nitro-1,2-benzothiazol-3-one
CID 21281700
3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole
CID 12614602
2-(4-chlorophenyl)-6-methoxy-1,2-benzothiazol-3-one
CID 56673607
CID 70381437
CID 70381437
1-chloro-4-nitrobenzene;ethane
CID 90737802
1-(4-chlorophenyl)-5-nitroindole
CID 102404578
2-chloro-5-nitro-1-benzothiophen-3-ol
CID 130955841
3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane
CID 143481243
1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
CID 57438279
5-nitro-2-(2-pyridin-2-ylpropan-2-yl)-1,2-benzothiazol-3-one
CID 129057002
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221369
2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 135635044

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-nitro-1,2-benzothiazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-nitro-1,2-benzothiazol-3-one (CID 56683581) is 2-(4-chlorophenyl)-5-nitro-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-nitro-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-nitro-1,2-benzothiazol-3-one is O=c1c2cc([N+](=O)[O-])ccc2sn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-nitro-1,2-benzothiazol-3-one?
The InChIKey is YWFZZWAWDKRZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O3S/c14-8-1-3-9(4-2-8)15-13(17)11-7-10(16(18)19)5-6-12(11)20-15/h1-7H.
What are the key properties of 2-(4-chlorophenyl)-5-nitro-1,2-benzothiazol-3-one?
2-(4-chlorophenyl)-5-nitro-1,2-benzothiazol-3-one has a molecular weight of 306.73 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-nitro-1,2-benzothiazol-3-one is sourced from PubChem (CID 56683581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).