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

C15H20N2O2S2 — CID 91112859

IUPACprop-2-enyl (6R)-6-propan-2-yl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CCOC(=O)N1CCC(c2csc(=S)[nH]2)=C[C@H]1C(C)C
InChIInChI=1S/C15H20N2O2S2/c1-4-7-19-15(18)17-6-5-11(8-13(17)10(2)3)12-9-21-14(20)16-12/h4,8-10,13H,1,5-7H2,2-3H3,(H,16,20)/t13-/m0/s1
InChIKeyFALMLARHSBHFKK-ZDUSSCGKSA-N
MW324.47 g/mol
LogP4.24
Rot. Bonds4

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

prop-2-enyl (6R)-6-propan-2-yl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 91112859) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is prop-2-enyl (6R)-6-propan-2-yl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (6R)-6-propan-2-yl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID91112859
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Nameprop-2-enyl (6R)-6-propan-2-yl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CCOC(=O)N1CCC(c2csc(=S)[nH]2)=C[C@H]1C(C)C
InChIInChI=1S/C15H20N2O2S2/c1-4-7-19-15(18)17-6-5-11(8-13(17)10(2)3)12-9-21-14(20)16-12/h4,8-10,13H,1,5-7H2,2-3H3,(H,16,20)/t13-/m0/s1
InChIKeyFALMLARHSBHFKK-ZDUSSCGKSA-N
XLogP4.24
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.24
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 (6R)-6-propan-2-yl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 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) is prop-2-enyl (6R)-6-propan-2-yl-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 (6R)-6-propan-2-yl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for prop-2-enyl (6R)-6-propan-2-yl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is C=CCOC(=O)N1CCC(c2csc(=S)[nH]2)=C[C@H]1C(C)C.
What is the InChIKey of prop-2-enyl (6R)-6-propan-2-yl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FALMLARHSBHFKK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-4-7-19-15(18)17-6-5-11(8-13(17)10(2)3)12-9-21-14(20)16-12/h4,8-10,13H,1,5-7H2,2-3H3,(H,16,20)/t13-/m0/s1.
What are the key properties of prop-2-enyl (6R)-6-propan-2-yl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
prop-2-enyl (6R)-6-propan-2-yl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 324.47 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6R)-6-propan-2-yl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 91112859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).