prop-2-enyl (2R)-2-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2,5-dihydropyrrole-1-carboxylate

C12H14N2O2S2 — CID 90979785

IUPACprop-2-enyl (2R)-2-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESC=CCOC(=O)N1CC(c2csc(=S)[nH]2)=C[C@H]1C
InChIInChI=1S/C12H14N2O2S2/c1-3-4-16-12(15)14-6-9(5-8(14)2)10-7-18-11(17)13-10/h3,5,7-8H,1,4,6H2,2H3,(H,13,17)/t8-/m1/s1
InChIKeyOTUQRTZPGZNSAC-MRVPVSSYSA-N
MW282.39 g/mol
LogP3.22
Rot. Bonds3

About prop-2-enyl (2R)-2-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2,5-dihydropyrrole-1-carboxylate

prop-2-enyl (2R)-2-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 90979785) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is prop-2-enyl (2R)-2-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R)-2-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID90979785
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Nameprop-2-enyl (2R)-2-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESC=CCOC(=O)N1CC(c2csc(=S)[nH]2)=C[C@H]1C
InChIInChI=1S/C12H14N2O2S2/c1-3-4-16-12(15)14-6-9(5-8(14)2)10-7-18-11(17)13-10/h3,5,7-8H,1,4,6H2,2H3,(H,13,17)/t8-/m1/s1
InChIKeyOTUQRTZPGZNSAC-MRVPVSSYSA-N
XLogP3.22
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R)-2-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of prop-2-enyl (2R)-2-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2,5-dihydropyrrole-1-carboxylate (CID 90979785) is prop-2-enyl (2R)-2-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R)-2-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R)-2-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2,5-dihydropyrrole-1-carboxylate is C=CCOC(=O)N1CC(c2csc(=S)[nH]2)=C[C@H]1C.
What is the InChIKey of prop-2-enyl (2R)-2-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is OTUQRTZPGZNSAC-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-3-4-16-12(15)14-6-9(5-8(14)2)10-7-18-11(17)13-10/h3,5,7-8H,1,4,6H2,2H3,(H,13,17)/t8-/m1/s1.
What are the key properties of prop-2-enyl (2R)-2-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2,5-dihydropyrrole-1-carboxylate?
prop-2-enyl (2R)-2-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 282.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R)-2-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 90979785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).