2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C21H21NO4S — CID 7560366

IUPAC2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C21H21NO4S/c23-19(17-12-10-16(11-13-17)15-6-2-1-3-7-15)14-22-21(24)18-8-4-5-9-20(18)27(22,25)26/h4-5,8-13,15H,1-3,6-7,14H2
InChIKeyDRMMBFIIQUCHCJ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.76
Rot. Bonds4

About 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 7560366) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID7560366
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C21H21NO4S/c23-19(17-12-10-16(11-13-17)15-6-2-1-3-7-15)14-22-21(24)18-8-4-5-9-20(18)27(22,25)26/h4-5,8-13,15H,1-3,6-7,14H2
InChIKeyDRMMBFIIQUCHCJ-UHFFFAOYSA-N
XLogP3.76
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815176
cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 70382073
2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 63902877
2-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 16674923
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7382226
oxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 16619890
[2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3985070
2-[2-(2-bromophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 139083885
1-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 2663212
2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 9289919
2-bromo-1-(4-cyclohexylphenyl)ethanone
CID 2756899
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 7560366) is 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is DRMMBFIIQUCHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c23-19(17-12-10-16(11-13-17)15-6-2-1-3-7-15)14-22-21(24)18-8-4-5-9-20(18)27(22,25)26/h4-5,8-13,15H,1-3,6-7,14H2.
What are the key properties of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 383.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 7560366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).