methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate

C12H13NO4S2 — CID 101477114

IUPACmethyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C12H13NO4S2/c1-8(11(14)17-2)7-19(15,16)12-13-9-5-3-4-6-10(9)18-12/h3-6,8H,7H2,1-2H3/t8-/m0/s1
InChIKeyYEJHVQNEWQWWRH-QMMMGPOBSA-N
MW299.37 g/mol
LogP1.88
Rot. Bonds4

About methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate

methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate (PubChem CID 101477114) has the molecular formula C12H13NO4S2 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
PubChem CID101477114
Molecular FormulaC12H13NO4S2
Molecular Weight299.37 g/mol
Exact Mass299.03
IUPAC Namemethyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C12H13NO4S2/c1-8(11(14)17-2)7-19(15,16)12-13-9-5-3-4-6-10(9)18-12/h3-6,8H,7H2,1-2H3/t8-/m0/s1
InChIKeyYEJHVQNEWQWWRH-QMMMGPOBSA-N
XLogP1.88
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate
CID 113236827
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole
CID 102124095
[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane
CID 11827319
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
(2S,3R,4R)-4-[(2R,3R)-3-[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropyl]-3-methyloxiran-2-yl]-3-methoxypentan-2-ol
CID 10574503
N-(2-amino-2-hydroxyethyl)-1,3-benzothiazole-2-sulfonamide
CID 19894858
1,3-benzothiazole-2-sulfonohydrazide
CID 163739886
ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate
CID 44605180
2-(1-phenylethylsulfonyl)-1,3-benzothiazole
CID 13383609

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate (CID 101477114) is methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate is COC(=O)[C@@H](C)CS(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate?
The InChIKey is YEJHVQNEWQWWRH-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13NO4S2/c1-8(11(14)17-2)7-19(15,16)12-13-9-5-3-4-6-10(9)18-12/h3-6,8H,7H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate?
methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate has a molecular weight of 299.37 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate is sourced from PubChem (CID 101477114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).