ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate;1-(4-methyl-1,3-thiazol-2-yl)-4-oxocyclohexane-1-carbonitrile

C25H28N4O4S2 — CID 66783105

IUPACethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate;1-(4-methyl-1,3-thiazol-2-yl)-4-oxocyclohexane-1-carbonitrile
SMILESCCOC(=O)C1CC(C#N)(c2nc(C)cs2)CCC1=O.Cc1csc(C2(C#N)CCC(=O)CC2)n1
InChIInChI=1S/C14H16N2O3S.C11H12N2OS/c1-3-19-12(18)10-6-14(8-15,5-4-11(10)17)13-16-9(2)7-20-13;1-8-6-15-10(13-8)11(7-12)4-2-9(14)3-5-11/h7,10H,3-6H2,1-2H3;6H,2-5H2,1H3
InChIKeyWRPAYVPGBZYGHQ-UHFFFAOYSA-N
MW512.66 g/mol
LogP4.50
Rot. Bonds4

About ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate;1-(4-methyl-1,3-thiazol-2-yl)-4-oxocyclohexane-1-carbonitrile

ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate;1-(4-methyl-1,3-thiazol-2-yl)-4-oxocyclohexane-1-carbonitrile (PubChem CID 66783105) has the molecular formula C25H28N4O4S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate;1-(4-methyl-1,3-thiazol-2-yl)-4-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Nameethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate;1-(4-methyl-1,3-thiazol-2-yl)-4-oxocyclohexane-1-carbonitrile
PubChem CID66783105
Molecular FormulaC25H28N4O4S2
Molecular Weight512.66 g/mol
Exact Mass512.16
IUPAC Nameethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate;1-(4-methyl-1,3-thiazol-2-yl)-4-oxocyclohexane-1-carbonitrile
SMILESCCOC(=O)C1CC(C#N)(c2nc(C)cs2)CCC1=O.Cc1csc(C2(C#N)CCC(=O)CC2)n1
InChIInChI=1S/C14H16N2O3S.C11H12N2OS/c1-3-19-12(18)10-6-14(8-15,5-4-11(10)17)13-16-9(2)7-20-13;1-8-6-15-10(13-8)11(7-12)4-2-9(14)3-5-11/h7,10H,3-6H2,1-2H3;6H,2-5H2,1H3
InChIKeyWRPAYVPGBZYGHQ-UHFFFAOYSA-N
XLogP4.50
TPSA133.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate;1-(4-methyl-1,3-thiazol-2-yl)-4-oxocyclohexane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate;1-(4-methyl-1,3-thiazol-2-yl)-4-oxocyclohexane-1-carbonitrile?
The IUPAC name of ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate;1-(4-methyl-1,3-thiazol-2-yl)-4-oxocyclohexane-1-carbonitrile (CID 66783105) is ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate;1-(4-methyl-1,3-thiazol-2-yl)-4-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate;1-(4-methyl-1,3-thiazol-2-yl)-4-oxocyclohexane-1-carbonitrile?
The canonical SMILES for ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate;1-(4-methyl-1,3-thiazol-2-yl)-4-oxocyclohexane-1-carbonitrile is CCOC(=O)C1CC(C#N)(c2nc(C)cs2)CCC1=O.Cc1csc(C2(C#N)CCC(=O)CC2)n1.
What is the InChIKey of ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate;1-(4-methyl-1,3-thiazol-2-yl)-4-oxocyclohexane-1-carbonitrile?
The InChIKey is WRPAYVPGBZYGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S.C11H12N2OS/c1-3-19-12(18)10-6-14(8-15,5-4-11(10)17)13-16-9(2)7-20-13;1-8-6-15-10(13-8)11(7-12)4-2-9(14)3-5-11/h7,10H,3-6H2,1-2H3;6H,2-5H2,1H3.
What are the key properties of ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate;1-(4-methyl-1,3-thiazol-2-yl)-4-oxocyclohexane-1-carbonitrile?
ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate;1-(4-methyl-1,3-thiazol-2-yl)-4-oxocyclohexane-1-carbonitrile has a molecular weight of 512.66 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate;1-(4-methyl-1,3-thiazol-2-yl)-4-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 66783105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).