prop-2-enyl (2S,4S)-4-hydroxy-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate

C11H14N2O3S2 — CID 139994972

IUPACprop-2-enyl (2S,4S)-4-hydroxy-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](O)C[C@H]1c1csc(=S)[nH]1
InChIInChI=1S/C11H14N2O3S2/c1-2-3-16-11(15)13-5-7(14)4-9(13)8-6-18-10(17)12-8/h2,6-7,9,14H,1,3-5H2,(H,12,17)/t7-,9-/m0/s1
InChIKeyAKOXYBYPKOXACI-CBAPKCEASA-N
MW286.38 g/mol
LogP2.24
Rot. Bonds3

About prop-2-enyl (2S,4S)-4-hydroxy-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-4-hydroxy-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate (PubChem CID 139994972) has the molecular formula C11H14N2O3S2 and a molecular weight of 286.38 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-4-hydroxy-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-4-hydroxy-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate
PubChem CID139994972
Molecular FormulaC11H14N2O3S2
Molecular Weight286.38 g/mol
Exact Mass286.04
IUPAC Nameprop-2-enyl (2S,4S)-4-hydroxy-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](O)C[C@H]1c1csc(=S)[nH]1
InChIInChI=1S/C11H14N2O3S2/c1-2-3-16-11(15)13-5-7(14)4-9(13)8-6-18-10(17)12-8/h2,6-7,9,14H,1,3-5H2,(H,12,17)/t7-,9-/m0/s1
InChIKeyAKOXYBYPKOXACI-CBAPKCEASA-N
XLogP2.24
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-4-hydroxy-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-4-hydroxy-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate (CID 139994972) is prop-2-enyl (2S,4S)-4-hydroxy-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-4-hydroxy-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-4-hydroxy-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](O)C[C@H]1c1csc(=S)[nH]1.
What is the InChIKey of prop-2-enyl (2S,4S)-4-hydroxy-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate?
The InChIKey is AKOXYBYPKOXACI-CBAPKCEASA-N. The full InChI is InChI=1S/C11H14N2O3S2/c1-2-3-16-11(15)13-5-7(14)4-9(13)8-6-18-10(17)12-8/h2,6-7,9,14H,1,3-5H2,(H,12,17)/t7-,9-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-4-hydroxy-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-4-hydroxy-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-4-hydroxy-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 139994972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).