prop-2-enyl (2S)-2-(hydroxymethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C13H16N2O3S2 — CID 86592510

IUPACprop-2-enyl (2S)-2-(hydroxymethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CCOC(=O)N1CC=C(c2csc(=S)[nH]2)C[C@H]1CO
InChIInChI=1S/C13H16N2O3S2/c1-2-5-18-13(17)15-4-3-9(6-10(15)7-16)11-8-20-12(19)14-11/h2-3,8,10,16H,1,4-7H2,(H,14,19)/t10-/m0/s1
InChIKeyLDYSVPBCYGQFFH-JTQLQIEISA-N
MW312.42 g/mol
LogP2.58
Rot. Bonds4

About prop-2-enyl (2S)-2-(hydroxymethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

prop-2-enyl (2S)-2-(hydroxymethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 86592510) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-(hydroxymethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-(hydroxymethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID86592510
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Nameprop-2-enyl (2S)-2-(hydroxymethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CCOC(=O)N1CC=C(c2csc(=S)[nH]2)C[C@H]1CO
InChIInChI=1S/C13H16N2O3S2/c1-2-5-18-13(17)15-4-3-9(6-10(15)7-16)11-8-20-12(19)14-11/h2-3,8,10,16H,1,4-7H2,(H,14,19)/t10-/m0/s1
InChIKeyLDYSVPBCYGQFFH-JTQLQIEISA-N
XLogP2.58
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.58
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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Related Compounds

prop-2-enyl (2R)-2-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2,5-dihydropyrrole-1-carboxylate
CID 90979785
(2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 69349671
prop-2-enyl (6R)-6-propan-2-yl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91112859
(2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86592512
prop-2-enyl (2S,4S)-4-hydroxy-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate
CID 139994972
prop-2-enyl 3-(hydroxymethyl)morpholine-4-carboxylate
CID 19915005
prop-2-enyl 2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141053851
prop-2-enyl 2-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153289748
prop-2-enyl (2R)-2-(4-sulfanyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 11021968
prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(chloromethyl)-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 86592511
prop-2-enyl (4R,5S,6S)-3-[[4-[(2R)-2-(chloromethyl)-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 69350233
6-prop-2-enoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid
CID 167729271

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-(hydroxymethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S)-2-(hydroxymethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 86592510) is prop-2-enyl (2S)-2-(hydroxymethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S)-2-(hydroxymethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S)-2-(hydroxymethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is C=CCOC(=O)N1CC=C(c2csc(=S)[nH]2)C[C@H]1CO.
What is the InChIKey of prop-2-enyl (2S)-2-(hydroxymethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LDYSVPBCYGQFFH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-2-5-18-13(17)15-4-3-9(6-10(15)7-16)11-8-20-12(19)14-11/h2-3,8,10,16H,1,4-7H2,(H,14,19)/t10-/m0/s1.
What are the key properties of prop-2-enyl (2S)-2-(hydroxymethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
prop-2-enyl (2S)-2-(hydroxymethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 312.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-(hydroxymethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 86592510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).