6-nitro-2-(2-phenylethyl)-1,2-benzothiazol-3-one

C15H12N2O3S — CID 155553071

IUPAC6-nitro-2-(2-phenylethyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccc([N+](=O)[O-])cc2sn1CCc1ccccc1
InChIInChI=1S/C15H12N2O3S/c18-15-13-7-6-12(17(19)20)10-14(13)21-16(15)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChIKeyDXWDTZRLISMHBB-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.21
Rot. Bonds4

About 6-nitro-2-(2-phenylethyl)-1,2-benzothiazol-3-one

6-nitro-2-(2-phenylethyl)-1,2-benzothiazol-3-one (PubChem CID 155553071) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 6-nitro-2-(2-phenylethyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-nitro-2-(2-phenylethyl)-1,2-benzothiazol-3-one
PubChem CID155553071
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name6-nitro-2-(2-phenylethyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccc([N+](=O)[O-])cc2sn1CCc1ccccc1
InChIInChI=1S/C15H12N2O3S/c18-15-13-7-6-12(17(19)20)10-14(13)21-16(15)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChIKeyDXWDTZRLISMHBB-UHFFFAOYSA-N
XLogP3.21
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.21
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-Benzyl-6-nitro-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 620237
2-Benzyl-4,6-dinitro-1,2-benzothiazol-3-one
CID 4652205
1-(4-Nitrobenzoyl)indoline
CID 722560
2-[(2-Nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2952488
1,2-Benzisothiazol-3(2H)-one, 4,6-dinitro-2-(phenylmethyl)-, 1-oxide
CID 6091464
5-Nitro-2-phenyl-1,2-benzothiazol-3-one
CID 22416272
2-[(4-Nitrophenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 2089779
2-[(3-Nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 3657160
N-(3-oxo-2-phenyl-1,2-benzothiazol-6-yl)acetamide
CID 44623833
2-[2-(2-Nitrophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 76310908
N-hydroxy-6-[1,1,3-trioxo-6-[(2-phenylacetyl)amino]-1,2-benzothiazol-2-yl]hexanamide
CID 76314186
N-[2-[5-(hydroxyamino)-5-oxopentyl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]benzamide
CID 76321448

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-(2-phenylethyl)-1,2-benzothiazol-3-one?
The IUPAC name of 6-nitro-2-(2-phenylethyl)-1,2-benzothiazol-3-one (CID 155553071) is 6-nitro-2-(2-phenylethyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-nitro-2-(2-phenylethyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 6-nitro-2-(2-phenylethyl)-1,2-benzothiazol-3-one is O=c1c2ccc([N+](=O)[O-])cc2sn1CCc1ccccc1.
What is the InChIKey of 6-nitro-2-(2-phenylethyl)-1,2-benzothiazol-3-one?
The InChIKey is DXWDTZRLISMHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c18-15-13-7-6-12(17(19)20)10-14(13)21-16(15)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2.
What are the key properties of 6-nitro-2-(2-phenylethyl)-1,2-benzothiazol-3-one?
6-nitro-2-(2-phenylethyl)-1,2-benzothiazol-3-one has a molecular weight of 300.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(2-phenylethyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 155553071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).