(3S)-1,1-dioxo-N-prop-2-enyl-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine

C11H16N2O2S2 — CID 164635678

IUPAC(3S)-1,1-dioxo-N-prop-2-enyl-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine
SMILESC=CCN(Cc1nccs1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H16N2O2S2/c1-2-5-13(8-11-12-4-6-16-11)10-3-7-17(14,15)9-10/h2,4,6,10H,1,3,5,7-9H2/t10-/m0/s1
InChIKeyKOAKSXAKFNYKSL-JTQLQIEISA-N
MW272.39 g/mol
LogP1.32
Rot. Bonds5

About (3S)-1,1-dioxo-N-prop-2-enyl-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine

(3S)-1,1-dioxo-N-prop-2-enyl-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine (PubChem CID 164635678) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (3S)-1,1-dioxo-N-prop-2-enyl-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine.

Molecular Properties

Compound Name(3S)-1,1-dioxo-N-prop-2-enyl-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine
PubChem CID164635678
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Name(3S)-1,1-dioxo-N-prop-2-enyl-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine
SMILESC=CCN(Cc1nccs1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H16N2O2S2/c1-2-5-13(8-11-12-4-6-16-11)10-3-7-17(14,15)9-10/h2,4,6,10H,1,3,5,7-9H2/t10-/m0/s1
InChIKeyKOAKSXAKFNYKSL-JTQLQIEISA-N
XLogP1.32
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dioxo-N-prop-2-enyl-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine?
The IUPAC name of (3S)-1,1-dioxo-N-prop-2-enyl-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine (CID 164635678) is (3S)-1,1-dioxo-N-prop-2-enyl-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine.
What is the SMILES notation for (3S)-1,1-dioxo-N-prop-2-enyl-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine?
The canonical SMILES for (3S)-1,1-dioxo-N-prop-2-enyl-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine is C=CCN(Cc1nccs1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-1,1-dioxo-N-prop-2-enyl-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine?
The InChIKey is KOAKSXAKFNYKSL-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-2-5-13(8-11-12-4-6-16-11)10-3-7-17(14,15)9-10/h2,4,6,10H,1,3,5,7-9H2/t10-/m0/s1.
What are the key properties of (3S)-1,1-dioxo-N-prop-2-enyl-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine?
(3S)-1,1-dioxo-N-prop-2-enyl-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine has a molecular weight of 272.39 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dioxo-N-prop-2-enyl-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine is sourced from PubChem (CID 164635678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).