1,1-dioxo-2-[(4-propan-2-ylphenyl)methyl]-1,2-benzothiazol-3-one

C17H17NO3S — CID 7382250

IUPAC1,1-dioxo-2-[(4-propan-2-ylphenyl)methyl]-1,2-benzothiazol-3-one
SMILESCC(C)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C17H17NO3S/c1-12(2)14-9-7-13(8-10-14)11-18-17(19)15-5-3-4-6-16(15)22(18,20)21/h3-10,12H,11H2,1-2H3
InChIKeyCQORCWLHDBINJD-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.15
Rot. Bonds3

About 1,1-dioxo-2-[(4-propan-2-ylphenyl)methyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[(4-propan-2-ylphenyl)methyl]-1,2-benzothiazol-3-one (PubChem CID 7382250) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 1,1-dioxo-2-[(4-propan-2-ylphenyl)methyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[(4-propan-2-ylphenyl)methyl]-1,2-benzothiazol-3-one
PubChem CID7382250
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name1,1-dioxo-2-[(4-propan-2-ylphenyl)methyl]-1,2-benzothiazol-3-one
SMILESCC(C)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C17H17NO3S/c1-12(2)14-9-7-13(8-10-14)11-18-17(19)15-5-3-4-6-16(15)22(18,20)21/h3-10,12H,11H2,1-2H3
InChIKeyCQORCWLHDBINJD-UHFFFAOYSA-N
XLogP3.15
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 27290
2-Butyl-2,3-dihydrobenzisothiazol-3-one
CID 9837171
N-Benzylsaccharin
CID 95841
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile
CID 239728
2-(2-Oxopropyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 706033
2-propyl-1,2-benzisothiazol-3(2H)-one
CID 640879
4-(4-Phenylpiperidin-1-yl)carbonylbenzenesulfonamide
CID 135393499
4-(4-tert-Butylphenylcarboxamidoethyl)benzenesulfonamide
CID 990581
1,2-Benzisothiazol-3(2H)-one, 2-(phenylmethyl)-
CID 9834674
1,2-Benzisothiazol-3(2H)-one, 2-(2-propenyl)-
CID 12223544
2-(2-Methylpropyl) benzisothiazolin-3-one
CID 21099553
acs.jmedchem.1c00409_ST.177
CID 134135259

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[(4-propan-2-ylphenyl)methyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[(4-propan-2-ylphenyl)methyl]-1,2-benzothiazol-3-one (CID 7382250) is 1,1-dioxo-2-[(4-propan-2-ylphenyl)methyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[(4-propan-2-ylphenyl)methyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[(4-propan-2-ylphenyl)methyl]-1,2-benzothiazol-3-one is CC(C)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 1,1-dioxo-2-[(4-propan-2-ylphenyl)methyl]-1,2-benzothiazol-3-one?
The InChIKey is CQORCWLHDBINJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12(2)14-9-7-13(8-10-14)11-18-17(19)15-5-3-4-6-16(15)22(18,20)21/h3-10,12H,11H2,1-2H3.
What are the key properties of 1,1-dioxo-2-[(4-propan-2-ylphenyl)methyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[(4-propan-2-ylphenyl)methyl]-1,2-benzothiazol-3-one has a molecular weight of 315.39 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[(4-propan-2-ylphenyl)methyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 7382250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).