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

C10H15N3OS2 — CID 173027424

IUPAC(2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde
SMILESNc1ncc(SCCN2CCC[C@H]2C=O)s1
InChIInChI=1S/C10H15N3OS2/c11-10-12-6-9(16-10)15-5-4-13-3-1-2-8(13)7-14/h6-8H,1-5H2,(H2,11,12)/t8-/m0/s1
InChIKeyBTKKOZVRQOVCIN-QMMMGPOBSA-N
MW257.38 g/mol
LogP1.48
Rot. Bonds5

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

(2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde (PubChem CID 173027424) has the molecular formula C10H15N3OS2 and a molecular weight of 257.38 g/mol. Its IUPAC name is (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde
PubChem CID173027424
Molecular FormulaC10H15N3OS2
Molecular Weight257.38 g/mol
Exact Mass257.07
IUPAC Name(2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde
SMILESNc1ncc(SCCN2CCC[C@H]2C=O)s1
InChIInChI=1S/C10H15N3OS2/c11-10-12-6-9(16-10)15-5-4-13-3-1-2-8(13)7-14/h6-8H,1-5H2,(H2,11,12)/t8-/m0/s1
InChIKeyBTKKOZVRQOVCIN-QMMMGPOBSA-N
XLogP1.48
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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-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
1-[2-[(2-Amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid
CID 88939590
(2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde
CID 88939782

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde (CID 173027424) is (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde is Nc1ncc(SCCN2CCC[C@H]2C=O)s1.
What is the InChIKey of (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde?
The InChIKey is BTKKOZVRQOVCIN-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15N3OS2/c11-10-12-6-9(16-10)15-5-4-13-3-1-2-8(13)7-14/h6-8H,1-5H2,(H2,11,12)/t8-/m0/s1.
What are the key properties of (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde?
(2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde has a molecular weight of 257.38 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 173027424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).