2-[(3-nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C14H10N2O5S — CID 3657160

IUPAC2-[(3-nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O5S/c17-14-12-6-1-2-7-13(12)22(20,21)15(14)9-10-4-3-5-11(8-10)16(18)19/h1-8H,9H2
InChIKeyTTWXFKVWCUSCNB-UHFFFAOYSA-N
MW318.31 g/mol
LogP1.94
Rot. Bonds3

About 2-[(3-nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(3-nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 3657160) has the molecular formula C14H10N2O5S and a molecular weight of 318.31 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID3657160
Molecular FormulaC14H10N2O5S
Molecular Weight318.31 g/mol
Exact Mass318.03
IUPAC Name2-[(3-nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O5S/c17-14-12-6-1-2-7-13(12)22(20,21)15(14)9-10-4-3-5-11(8-10)16(18)19/h1-8H,9H2
InChIKeyTTWXFKVWCUSCNB-UHFFFAOYSA-N
XLogP1.94
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 51.94
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-((2-(Hydroxy(oxido)amino)phenyl)thio)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 388547
2-Benzyl-6-nitro-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 620237
2-[(2-Nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2952488
N,N-dimethyl-3-(3-oxo-1,2-benzothiazol-2-yl)benzenesulfonamide
CID 5040456
N-[3-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 17617917
1,2-Benzisothiazol-3(2H)-one, 4,6-dinitro-2-(phenylmethyl)-, 1-oxide
CID 6091464
N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 677934
5-Nitro-2-phenyl-1,2-benzothiazol-3-one
CID 22416272
N-hydroxy-4-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide
CID 122186703
N-hydroxy-4-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide
CID 122186707
1,3-Dioxoisoindolin-2-yl 4-nitrobenzenesulfonate
CID 2173347
N-phenyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 1534402

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(3-nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 3657160) is 2-[(3-nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(3-nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(3-nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is TTWXFKVWCUSCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5S/c17-14-12-6-1-2-7-13(12)22(20,21)15(14)9-10-4-3-5-11(8-10)16(18)19/h1-8H,9H2.
What are the key properties of 2-[(3-nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(3-nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 318.31 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 3657160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).