(5R)-5-(1,3-thiazol-3-ium-3-ylmethyl)pyrrolidin-2-one

C8H11N2OS+ — CID 138966385

IUPAC(5R)-5-(1,3-thiazol-3-ium-3-ylmethyl)pyrrolidin-2-one
SMILESO=C1CC[C@H](C[n+]2ccsc2)N1
InChIInChI=1S/C8H10N2OS/c11-8-2-1-7(9-8)5-10-3-4-12-6-10/h3-4,6-7H,1-2,5H2/p+1/t7-/m1/s1
InChIKeyNHDSPPVZXHDAKP-SSDOTTSWSA-O
MW183.26 g/mol
LogP0.31
Rot. Bonds2

About (5R)-5-(1,3-thiazol-3-ium-3-ylmethyl)pyrrolidin-2-one

(5R)-5-(1,3-thiazol-3-ium-3-ylmethyl)pyrrolidin-2-one (PubChem CID 138966385) has the molecular formula C8H11N2OS+ and a molecular weight of 183.26 g/mol. Its IUPAC name is (5R)-5-(1,3-thiazol-3-ium-3-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-(1,3-thiazol-3-ium-3-ylmethyl)pyrrolidin-2-one
PubChem CID138966385
Molecular FormulaC8H11N2OS+
Molecular Weight183.26 g/mol
Exact Mass183.06
IUPAC Name(5R)-5-(1,3-thiazol-3-ium-3-ylmethyl)pyrrolidin-2-one
SMILESO=C1CC[C@H](C[n+]2ccsc2)N1
InChIInChI=1S/C8H10N2OS/c11-8-2-1-7(9-8)5-10-3-4-12-6-10/h3-4,6-7H,1-2,5H2/p+1/t7-/m1/s1
InChIKeyNHDSPPVZXHDAKP-SSDOTTSWSA-O
XLogP0.31
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.26
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1,3-thiazol-3-ium-3-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (5R)-5-(1,3-thiazol-3-ium-3-ylmethyl)pyrrolidin-2-one (CID 138966385) is (5R)-5-(1,3-thiazol-3-ium-3-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-(1,3-thiazol-3-ium-3-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (5R)-5-(1,3-thiazol-3-ium-3-ylmethyl)pyrrolidin-2-one is O=C1CC[C@H](C[n+]2ccsc2)N1.
What is the InChIKey of (5R)-5-(1,3-thiazol-3-ium-3-ylmethyl)pyrrolidin-2-one?
The InChIKey is NHDSPPVZXHDAKP-SSDOTTSWSA-O. The full InChI is InChI=1S/C8H10N2OS/c11-8-2-1-7(9-8)5-10-3-4-12-6-10/h3-4,6-7H,1-2,5H2/p+1/t7-/m1/s1.
What are the key properties of (5R)-5-(1,3-thiazol-3-ium-3-ylmethyl)pyrrolidin-2-one?
(5R)-5-(1,3-thiazol-3-ium-3-ylmethyl)pyrrolidin-2-one has a molecular weight of 183.26 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1,3-thiazol-3-ium-3-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 138966385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).