methyl 2-(3,3-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate

C13H17F2NO3S — CID 154430523

IUPACmethyl 2-(3,3-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
SMILESCOCc1nc(C2CCCC(F)(F)C2)sc1C(=O)OC
InChIInChI=1S/C13H17F2NO3S/c1-18-7-9-10(12(17)19-2)20-11(16-9)8-4-3-5-13(14,15)6-8/h8H,3-7H2,1-2H3
InChIKeyXPZVQSWJFQIIFC-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.37
Rot. Bonds4

About methyl 2-(3,3-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate

methyl 2-(3,3-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate (PubChem CID 154430523) has the molecular formula C13H17F2NO3S and a molecular weight of 305.35 g/mol. Its IUPAC name is methyl 2-(3,3-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,3-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
PubChem CID154430523
Molecular FormulaC13H17F2NO3S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Namemethyl 2-(3,3-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
SMILESCOCc1nc(C2CCCC(F)(F)C2)sc1C(=O)OC
InChIInChI=1S/C13H17F2NO3S/c1-18-7-9-10(12(17)19-2)20-11(16-9)8-4-3-5-13(14,15)6-8/h8H,3-7H2,1-2H3
InChIKeyXPZVQSWJFQIIFC-UHFFFAOYSA-N
XLogP3.37
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(3,3-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate (CID 154430523) is methyl 2-(3,3-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3,3-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(3,3-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate is COCc1nc(C2CCCC(F)(F)C2)sc1C(=O)OC.
What is the InChIKey of methyl 2-(3,3-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is XPZVQSWJFQIIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3S/c1-18-7-9-10(12(17)19-2)20-11(16-9)8-4-3-5-13(14,15)6-8/h8H,3-7H2,1-2H3.
What are the key properties of methyl 2-(3,3-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
methyl 2-(3,3-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 305.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-difluorocyclohexyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 154430523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).