diethyl 2-[4-(4-methylcyclohexen-1-yl)-1,3-thiazol-2-yl]propanedioate

C17H23NO4S — CID 163897353

IUPACdiethyl 2-[4-(4-methylcyclohexen-1-yl)-1,3-thiazol-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(C2=CCC(C)CC2)cs1
InChIInChI=1S/C17H23NO4S/c1-4-21-16(19)14(17(20)22-5-2)15-18-13(10-23-15)12-8-6-11(3)7-9-12/h8,10-11,14H,4-7,9H2,1-3H3
InChIKeyQGVCURAZJYJXBT-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.56
Rot. Bonds6

About diethyl 2-[4-(4-methylcyclohexen-1-yl)-1,3-thiazol-2-yl]propanedioate

diethyl 2-[4-(4-methylcyclohexen-1-yl)-1,3-thiazol-2-yl]propanedioate (PubChem CID 163897353) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is diethyl 2-[4-(4-methylcyclohexen-1-yl)-1,3-thiazol-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(4-methylcyclohexen-1-yl)-1,3-thiazol-2-yl]propanedioate
PubChem CID163897353
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Namediethyl 2-[4-(4-methylcyclohexen-1-yl)-1,3-thiazol-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(C2=CCC(C)CC2)cs1
InChIInChI=1S/C17H23NO4S/c1-4-21-16(19)14(17(20)22-5-2)15-18-13(10-23-15)12-8-6-11(3)7-9-12/h8,10-11,14H,4-7,9H2,1-3H3
InChIKeyQGVCURAZJYJXBT-UHFFFAOYSA-N
XLogP3.56
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(4-methylcyclohexen-1-yl)-1,3-thiazol-2-yl]propanedioate?
The IUPAC name of diethyl 2-[4-(4-methylcyclohexen-1-yl)-1,3-thiazol-2-yl]propanedioate (CID 163897353) is diethyl 2-[4-(4-methylcyclohexen-1-yl)-1,3-thiazol-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[4-(4-methylcyclohexen-1-yl)-1,3-thiazol-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[4-(4-methylcyclohexen-1-yl)-1,3-thiazol-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)c1nc(C2=CCC(C)CC2)cs1.
What is the InChIKey of diethyl 2-[4-(4-methylcyclohexen-1-yl)-1,3-thiazol-2-yl]propanedioate?
The InChIKey is QGVCURAZJYJXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-4-21-16(19)14(17(20)22-5-2)15-18-13(10-23-15)12-8-6-11(3)7-9-12/h8,10-11,14H,4-7,9H2,1-3H3.
What are the key properties of diethyl 2-[4-(4-methylcyclohexen-1-yl)-1,3-thiazol-2-yl]propanedioate?
diethyl 2-[4-(4-methylcyclohexen-1-yl)-1,3-thiazol-2-yl]propanedioate has a molecular weight of 337.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(4-methylcyclohexen-1-yl)-1,3-thiazol-2-yl]propanedioate is sourced from PubChem (CID 163897353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).