methyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate

C13H15NO3S2 — CID 113236827

IUPACmethyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C13H15NO3S2/c1-9(13(15)17-2)7-19(16)8-12-14-10-5-3-4-6-11(10)18-12/h3-6,9H,7-8H2,1-2H3
InChIKeyIXURULPWBOXTGP-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.35
Rot. Bonds5

About methyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate

methyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate (PubChem CID 113236827) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is methyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate
PubChem CID113236827
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Namemethyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C13H15NO3S2/c1-9(13(15)17-2)7-19(16)8-12-14-10-5-3-4-6-11(10)18-12/h3-6,9H,7-8H2,1-2H3
InChIKeyIXURULPWBOXTGP-UHFFFAOYSA-N
XLogP2.35
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(R)-1,3-benzothiazol-2-ylmethylsulfinyl]-N-propylpropanamide
CID 95296726
methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
CID 101477114
4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 69373746
methyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate
CID 115629693
methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate
CID 58470418
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399
1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate
CID 7133814
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate?
The IUPAC name of methyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate (CID 113236827) is methyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate is COC(=O)C(C)CS(=O)Cc1nc2ccccc2s1.
What is the InChIKey of methyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate?
The InChIKey is IXURULPWBOXTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S2/c1-9(13(15)17-2)7-19(16)8-12-14-10-5-3-4-6-11(10)18-12/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate?
methyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate has a molecular weight of 297.40 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate is sourced from PubChem (CID 113236827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).