2-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C18H19NO3S — CID 3908167

IUPAC2-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCC(C)(C)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C18H19NO3S/c1-18(2,3)14-10-8-13(9-11-14)12-19-17(20)15-6-4-5-7-16(15)23(19,21)22/h4-11H,12H2,1-3H3
InChIKeyNTTVDEBFRASRJD-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.33
Rot. Bonds2

About 2-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 3908167) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID3908167
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCC(C)(C)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C18H19NO3S/c1-18(2,3)14-10-8-13(9-11-14)12-19-17(20)15-6-4-5-7-16(15)23(19,21)22/h4-11H,12H2,1-3H3
InChIKeyNTTVDEBFRASRJD-UHFFFAOYSA-N
XLogP3.33
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.33
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-tert-Butylphenylcarboxamidoethyl)benzenesulfonamide
CID 990581
1,2-Benzisothiazol-3(2H)-one, 2-(phenylmethyl)-
CID 9834674
acs.jmedchem.1c00409_ST.177
CID 134135259
2-[2-(4-Fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2814914
2-[(2-Methylphenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 4801151
2-[2-(2-Fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7433343

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 3908167) is 2-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is CC(C)(C)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is NTTVDEBFRASRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-18(2,3)14-10-8-13(9-11-14)12-19-17(20)15-6-4-5-7-16(15)23(19,21)22/h4-11H,12H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 329.42 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 3908167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).