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

C13H20N2O2S2 — CID 58328421

IUPACethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1CCSc1cnc(C)s1
InChIInChI=1S/C13H20N2O2S2/c1-3-17-13(16)11-5-4-6-15(11)7-8-18-12-9-14-10(2)19-12/h9,11H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyJBLGQLVZGBAELO-NSHDSACASA-N
MW300.45 g/mol
LogP2.57
Rot. Bonds6

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

ethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate (PubChem CID 58328421) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is ethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
PubChem CID58328421
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Nameethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1CCSc1cnc(C)s1
InChIInChI=1S/C13H20N2O2S2/c1-3-17-13(16)11-5-4-6-15(11)7-8-18-12-9-14-10(2)19-12/h9,11H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyJBLGQLVZGBAELO-NSHDSACASA-N
XLogP2.57
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
CID 58328464
methyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
CID 58328472
methyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
CID 58328496
(2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid
CID 58328516
1-[2-[(2-Methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid
CID 68331884
Ethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
CID 76762020
Methyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
CID 76762030
(2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde
CID 88939782
Methyl 1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate
CID 91101499
methyl (2S)-1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate
CID 141377106
Ethyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 55006162
Ethyl 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 62004993

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate (CID 58328421) is ethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1CCSc1cnc(C)s1.
What is the InChIKey of ethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate?
The InChIKey is JBLGQLVZGBAELO-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-3-17-13(16)11-5-4-6-15(11)7-8-18-12-9-14-10(2)19-12/h9,11H,3-8H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate has a molecular weight of 300.45 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58328421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).