methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate

C11H11NO2S2 — CID 7034825

IUPACmethyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
SMILESCOC(=O)[C@H](C)Sc1nc2ccccc2s1
InChIInChI=1S/C11H11NO2S2/c1-7(10(13)14-2)15-11-12-8-5-3-4-6-9(8)16-11/h3-7H,1-2H3/t7-/m0/s1
InChIKeyOFADSZGZEXEZIB-ZETCQYMHSA-N
MW253.35 g/mol
LogP2.95
Rot. Bonds3

About methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate

methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate (PubChem CID 7034825) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
PubChem CID7034825
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC Namemethyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
SMILESCOC(=O)[C@H](C)Sc1nc2ccccc2s1
InChIInChI=1S/C11H11NO2S2/c1-7(10(13)14-2)15-11-12-8-5-3-4-6-9(8)16-11/h3-7H,1-2H3/t7-/m0/s1
InChIKeyOFADSZGZEXEZIB-ZETCQYMHSA-N
XLogP2.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate 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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 3950799
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one
CID 43412942
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2621017
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-2-phenylpropyl]propanamide
CID 7756809
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
N'-[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]-2-hydroxybenzohydrazide
CID 97249038
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide
CID 46620393
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide
CID 97248805
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7465377

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate?
The IUPAC name of methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate (CID 7034825) is methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate?
The canonical SMILES for methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate is COC(=O)[C@H](C)Sc1nc2ccccc2s1.
What is the InChIKey of methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate?
The InChIKey is OFADSZGZEXEZIB-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11NO2S2/c1-7(10(13)14-2)15-11-12-8-5-3-4-6-9(8)16-11/h3-7H,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate?
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate has a molecular weight of 253.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate is sourced from PubChem (CID 7034825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).