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

C11H17N3O2S2 — CID 58328496

IUPACmethyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CCSc1cnc(N)s1
InChIInChI=1S/C11H17N3O2S2/c1-16-10(15)8-3-2-4-14(8)5-6-17-9-7-13-11(12)18-9/h7-8H,2-6H2,1H3,(H2,12,13)/t8-/m0/s1
InChIKeyJTZJRRZSBQVFEH-QMMMGPOBSA-N
MW287.41 g/mol
LogP1.45
Rot. Bonds5

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

methyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate (PubChem CID 58328496) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is methyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
PubChem CID58328496
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC Namemethyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CCSc1cnc(N)s1
InChIInChI=1S/C11H17N3O2S2/c1-16-10(15)8-3-2-4-14(8)5-6-17-9-7-13-11(12)18-9/h7-8H,2-6H2,1H3,(H2,12,13)/t8-/m0/s1
InChIKeyJTZJRRZSBQVFEH-QMMMGPOBSA-N
XLogP1.45
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
CID 58328421
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
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
Methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate
CID 79771551
Ethyl 1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate
CID 79771838
Methyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 86253784
(S)-1-(2-aminothiazole-5-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 86629877
(R)-1-(2-amino-thiazole-5-sulfonyl)pyrrolidine-2-carboxylic acid methyl ester
CID 86630199
1-[2-[(2-Amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid
CID 88939590
(2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde
CID 173027424

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate (CID 58328496) is methyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1CCSc1cnc(N)s1.
What is the InChIKey of methyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate?
The InChIKey is JTZJRRZSBQVFEH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17N3O2S2/c1-16-10(15)8-3-2-4-14(8)5-6-17-9-7-13-11(12)18-9/h7-8H,2-6H2,1H3,(H2,12,13)/t8-/m0/s1.
What are the key properties of methyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate has a molecular weight of 287.41 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58328496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).