2-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-thiazolidine 1,1-dioxide

C11H17N3O2S2 — CID 126757016

IUPAC2-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CCCN1[C@H]1CCN(Cc2nccs2)C1
InChIInChI=1S/C11H17N3O2S2/c15-18(16)7-1-4-14(18)10-2-5-13(8-10)9-11-12-3-6-17-11/h3,6,10H,1-2,4-5,7-9H2/t10-/m0/s1
InChIKeyJKIWTLHRZNNPSF-JTQLQIEISA-N
MW287.41 g/mol
LogP0.75
Rot. Bonds3

About 2-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-thiazolidine 1,1-dioxide

2-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 126757016) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-thiazolidine 1,1-dioxide
PubChem CID126757016
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC Name2-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CCCN1[C@H]1CCN(Cc2nccs2)C1
InChIInChI=1S/C11H17N3O2S2/c15-18(16)7-1-4-14(18)10-2-5-13(8-10)9-11-12-3-6-17-11/h3,6,10H,1-2,4-5,7-9H2/t10-/m0/s1
InChIKeyJKIWTLHRZNNPSF-JTQLQIEISA-N
XLogP0.75
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-thiazolidine 1,1-dioxide (CID 126757016) is 2-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-thiazolidine 1,1-dioxide is O=S1(=O)CCCN1[C@H]1CCN(Cc2nccs2)C1.
What is the InChIKey of 2-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is JKIWTLHRZNNPSF-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17N3O2S2/c15-18(16)7-1-4-14(18)10-2-5-13(8-10)9-11-12-3-6-17-11/h3,6,10H,1-2,4-5,7-9H2/t10-/m0/s1.
What are the key properties of 2-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-thiazolidine 1,1-dioxide?
2-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 287.41 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 126757016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).