ethyl 2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate

C16H25NO3S — CID 116744473

IUPACethyl 2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C2(OC)CCC(C)(C)CC2)sc1C
InChIInChI=1S/C16H25NO3S/c1-6-20-13(18)12-11(2)21-14(17-12)16(19-5)9-7-15(3,4)8-10-16/h6-10H2,1-5H3
InChIKeyVDDQGSZSRSOUCI-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.07
Rot. Bonds4

About ethyl 2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 116744473) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is ethyl 2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID116744473
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Nameethyl 2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C2(OC)CCC(C)(C)CC2)sc1C
InChIInChI=1S/C16H25NO3S/c1-6-20-13(18)12-11(2)21-14(17-12)16(19-5)9-7-15(3,4)8-10-16/h6-10H2,1-5H3
InChIKeyVDDQGSZSRSOUCI-UHFFFAOYSA-N
XLogP4.07
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116744463
ethyl 2-(1-methoxy-3-methylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116744479
ethyl 2-(1-aminocycloheptyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527165
ethyl 5-methyl-2-(1-phenylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 116526208
[2-(1-methoxy-4,4-dimethylcyclohexyl)-4-methyl-1,3-thiazol-5-yl]methanamine
CID 116777812
ethyl 2-chloro-5-methyl-1,3-thiazole-4-carboxylate
CID 53302340
ethane;ethyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
CID 145143337
ethyl 2-[cyclopropyl(methoxy)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 116705209
ethyl 5-methyl-2-propyl-1,3-thiazole-4-carboxylate
CID 116526179
ethyl 5-methyl-2-[methyl-(2-methylcyclohexyl)amino]-1,3-thiazole-4-carboxylate
CID 116526701
ethyl 2-(cyclopropylmethylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526353
ethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate
CID 59291239

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate (CID 116744473) is ethyl 2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C2(OC)CCC(C)(C)CC2)sc1C.
What is the InChIKey of ethyl 2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is VDDQGSZSRSOUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-6-20-13(18)12-11(2)21-14(17-12)16(19-5)9-7-15(3,4)8-10-16/h6-10H2,1-5H3.
What are the key properties of ethyl 2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116744473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).