methyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate

C12H18N2O2S2 — CID 58328472

IUPACmethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CCSc1cnc(C)s1
InChIInChI=1S/C12H18N2O2S2/c1-9-13-8-11(18-9)17-7-6-14-5-3-4-10(14)12(15)16-2/h8,10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyZKZDUOSHEANTLK-JTQLQIEISA-N
MW286.42 g/mol
LogP2.18
Rot. Bonds5

About methyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate (PubChem CID 58328472) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is methyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
PubChem CID58328472
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Namemethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CCSc1cnc(C)s1
InChIInChI=1S/C12H18N2O2S2/c1-9-13-8-11(18-9)17-7-6-14-5-3-4-10(14)12(15)16-2/h8,10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyZKZDUOSHEANTLK-JTQLQIEISA-N
XLogP2.18
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate (CID 58328472) is methyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1CCSc1cnc(C)s1.
What is the InChIKey of methyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate?
The InChIKey is ZKZDUOSHEANTLK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-9-13-8-11(18-9)17-7-6-14-5-3-4-10(14)12(15)16-2/h8,10H,3-7H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate has a molecular weight of 286.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58328472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).