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

C12H19N3O2S2 — CID 58328464

IUPACethyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1CCSc1cnc(N)s1
InChIInChI=1S/C12H19N3O2S2/c1-2-17-11(16)9-4-3-5-15(9)6-7-18-10-8-14-12(13)19-10/h8-9H,2-7H2,1H3,(H2,13,14)/t9-/m0/s1
InChIKeyNZOWYSUVZLDRHN-VIFPVBQESA-N
MW301.44 g/mol
LogP1.84
Rot. Bonds6

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

ethyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate (PubChem CID 58328464) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is ethyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
PubChem CID58328464
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Nameethyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1CCSc1cnc(N)s1
InChIInChI=1S/C12H19N3O2S2/c1-2-17-11(16)9-4-3-5-15(9)6-7-18-10-8-14-12(13)19-10/h8-9H,2-7H2,1H3,(H2,13,14)/t9-/m0/s1
InChIKeyNZOWYSUVZLDRHN-VIFPVBQESA-N
XLogP1.84
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 51.84
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
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
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
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
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-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate (CID 58328464) is ethyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1CCSc1cnc(N)s1.
What is the InChIKey of ethyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate?
The InChIKey is NZOWYSUVZLDRHN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-2-17-11(16)9-4-3-5-15(9)6-7-18-10-8-14-12(13)19-10/h8-9H,2-7H2,1H3,(H2,13,14)/t9-/m0/s1.
What are the key properties of ethyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate has a molecular weight of 301.44 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58328464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).