prop-2-enyl 8-cyano-7-(furan-2-yl)-5-methyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate

C17H16N2O3S — CID 618111

IUPACprop-2-enyl 8-cyano-7-(furan-2-yl)-5-methyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N2CCSC2=C(C#N)C1c1ccco1
InChIInChI=1S/C17H16N2O3S/c1-3-7-22-17(20)14-11(2)19-6-9-23-16(19)12(10-18)15(14)13-5-4-8-21-13/h3-5,8,15H,1,6-7,9H2,2H3
InChIKeySHZATTGRCNSHFK-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.16
Rot. Bonds4

About prop-2-enyl 8-cyano-7-(furan-2-yl)-5-methyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate

prop-2-enyl 8-cyano-7-(furan-2-yl)-5-methyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 618111) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is prop-2-enyl 8-cyano-7-(furan-2-yl)-5-methyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 8-cyano-7-(furan-2-yl)-5-methyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
PubChem CID618111
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Nameprop-2-enyl 8-cyano-7-(furan-2-yl)-5-methyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N2CCSC2=C(C#N)C1c1ccco1
InChIInChI=1S/C17H16N2O3S/c1-3-7-22-17(20)14-11(2)19-6-9-23-16(19)12(10-18)15(14)13-5-4-8-21-13/h3-5,8,15H,1,6-7,9H2,2H3
InChIKeySHZATTGRCNSHFK-UHFFFAOYSA-N
XLogP3.16
TPSA66.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 prop-2-enyl 8-cyano-7-(furan-2-yl)-5-methyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?
The IUPAC name of prop-2-enyl 8-cyano-7-(furan-2-yl)-5-methyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (CID 618111) is prop-2-enyl 8-cyano-7-(furan-2-yl)-5-methyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 8-cyano-7-(furan-2-yl)-5-methyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?
The canonical SMILES for prop-2-enyl 8-cyano-7-(furan-2-yl)-5-methyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is C=CCOC(=O)C1=C(C)N2CCSC2=C(C#N)C1c1ccco1.
What is the InChIKey of prop-2-enyl 8-cyano-7-(furan-2-yl)-5-methyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?
The InChIKey is SHZATTGRCNSHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-3-7-22-17(20)14-11(2)19-6-9-23-16(19)12(10-18)15(14)13-5-4-8-21-13/h3-5,8,15H,1,6-7,9H2,2H3.
What are the key properties of prop-2-enyl 8-cyano-7-(furan-2-yl)-5-methyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?
prop-2-enyl 8-cyano-7-(furan-2-yl)-5-methyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 8-cyano-7-(furan-2-yl)-5-methyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 618111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).