methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate

C17H17NO4S — CID 16746537

IUPACmethyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
SMILESCOC(=O)CC1c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C17H17NO4S/c1-22-17(19)11-15-14-9-5-6-10-16(14)23(20,21)18(15)12-13-7-3-2-4-8-13/h2-10,15H,11-12H2,1H3
InChIKeyKOKIVKBVNQMAND-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.50
Rot. Bonds4

About methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate

methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate (PubChem CID 16746537) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
PubChem CID16746537
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Namemethyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
SMILESCOC(=O)CC1c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C17H17NO4S/c1-22-17(19)11-15-14-9-5-6-10-16(14)23(20,21)18(15)12-13-7-3-2-4-8-13/h2-10,15H,11-12H2,1H3
InChIKeyKOKIVKBVNQMAND-UHFFFAOYSA-N
XLogP2.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747423
ethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747443
ethyl 2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747446
2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 24747532
methyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747540
ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747542
ethyl 2-[(3S)-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate
CID 24747543
ethyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747552
ethyl 2-[(3S)-2-tert-butyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747553
2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
CID 24747569
methyl (E)-3-[(3S)-2-cyclopentyl-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]prop-2-enoate
CID 25011448
methyl (E)-3-[2-[[(3S)-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]phenyl]prop-2-enoate
CID 42628467

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate?
The IUPAC name of methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate (CID 16746537) is methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate?
The canonical SMILES for methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate is COC(=O)CC1c2ccccc2S(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate?
The InChIKey is KOKIVKBVNQMAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-22-17(19)11-15-14-9-5-6-10-16(14)23(20,21)18(15)12-13-7-3-2-4-8-13/h2-10,15H,11-12H2,1H3.
What are the key properties of methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate?
methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate has a molecular weight of 331.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate is sourced from PubChem (CID 16746537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).