2-tert-butyl-4-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one

C12H16N2O3S — CID 117003893

IUPAC2-tert-butyl-4-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCNc1cccc2c1C(=O)N(C(C)(C)C)S2(=O)=O
InChIInChI=1S/C12H16N2O3S/c1-12(2,3)14-11(15)10-8(13-4)6-5-7-9(10)18(14,16)17/h5-7,13H,1-4H3
InChIKeyYGBAUYOUGLUJOM-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.67
Rot. Bonds1

About 2-tert-butyl-4-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one

2-tert-butyl-4-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 117003893) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-tert-butyl-4-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID117003893
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-tert-butyl-4-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCNc1cccc2c1C(=O)N(C(C)(C)C)S2(=O)=O
InChIInChI=1S/C12H16N2O3S/c1-12(2,3)14-11(15)10-8(13-4)6-5-7-9(10)18(14,16)17/h5-7,13H,1-4H3
InChIKeyYGBAUYOUGLUJOM-UHFFFAOYSA-N
XLogP1.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117003884
2-tert-butyl-6-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117003913
5-amino-2-tert-butyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 117003863
1,1-dioxo-2-(2-phenylpropan-2-yl)-1,2-benzothiazol-3-one
CID 101062960
4-(methylamino)-2-pentylisoindole-1,3-dione
CID 117006093
2-(1-methoxybutan-2-yl)-4-(methylamino)isoindole-1,3-dione
CID 143507804
4-fluoro-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
CID 174810630
1-methyl-5-(methylamino)quinolin-2-one
CID 138477987
2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 70046454
2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]acetamide
CID 67243297
2-tert-butyl-N-methyl-1,3-dihydroisoindol-4-amine
CID 117006127
2,2,11,11-tetraoxo-2λ6,11λ6-dithia-1,3-diazatricyclo[6.2.1.04,9]undeca-4(9),5,7-trien-10-one
CID 141013282

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-tert-butyl-4-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one (CID 117003893) is 2-tert-butyl-4-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-tert-butyl-4-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one is CNc1cccc2c1C(=O)N(C(C)(C)C)S2(=O)=O.
What is the InChIKey of 2-tert-butyl-4-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is YGBAUYOUGLUJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-12(2,3)14-11(15)10-8(13-4)6-5-7-9(10)18(14,16)17/h5-7,13H,1-4H3.
What are the key properties of 2-tert-butyl-4-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one?
2-tert-butyl-4-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 268.34 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 117003893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).