ethyl 2-(2,2-difluorocyclopropyl)-4-(1-hydroxy-2-methylpropyl)-1,3-thiazole-5-carboxylate

C13H17F2NO3S — CID 163219331

IUPACethyl 2-(2,2-difluorocyclopropyl)-4-(1-hydroxy-2-methylpropyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C2CC2(F)F)nc1C(O)C(C)C
InChIInChI=1S/C13H17F2NO3S/c1-4-19-12(18)10-8(9(17)6(2)3)16-11(20-10)7-5-13(7,14)15/h6-7,9,17H,4-5H2,1-3H3
InChIKeyRLCKLSIGAOJNLZ-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.13
Rot. Bonds5

About ethyl 2-(2,2-difluorocyclopropyl)-4-(1-hydroxy-2-methylpropyl)-1,3-thiazole-5-carboxylate

ethyl 2-(2,2-difluorocyclopropyl)-4-(1-hydroxy-2-methylpropyl)-1,3-thiazole-5-carboxylate (PubChem CID 163219331) has the molecular formula C13H17F2NO3S and a molecular weight of 305.35 g/mol. Its IUPAC name is ethyl 2-(2,2-difluorocyclopropyl)-4-(1-hydroxy-2-methylpropyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2-difluorocyclopropyl)-4-(1-hydroxy-2-methylpropyl)-1,3-thiazole-5-carboxylate
PubChem CID163219331
Molecular FormulaC13H17F2NO3S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Nameethyl 2-(2,2-difluorocyclopropyl)-4-(1-hydroxy-2-methylpropyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C2CC2(F)F)nc1C(O)C(C)C
InChIInChI=1S/C13H17F2NO3S/c1-4-19-12(18)10-8(9(17)6(2)3)16-11(20-10)7-5-13(7,14)15/h6-7,9,17H,4-5H2,1-3H3
InChIKeyRLCKLSIGAOJNLZ-UHFFFAOYSA-N
XLogP3.13
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 126482815
Ethyl 4-(2-methoxycyclopropyl)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 151050690
Ethyl 2-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate
CID 163219382
Ethyl 2-(1-fluorocyclopropyl)-4-propyl-1,3-thiazole-5-carboxylate
CID 170160012
2-[2-(2,2-Difluoroethoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 103146573
4-Cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 103146577
4-(2-Methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 103146578
2-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 103146579
4-Propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 103473431
4-Propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 103473432
4-Propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 103473433
4-Cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 103473436

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-difluorocyclopropyl)-4-(1-hydroxy-2-methylpropyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(2,2-difluorocyclopropyl)-4-(1-hydroxy-2-methylpropyl)-1,3-thiazole-5-carboxylate (CID 163219331) is ethyl 2-(2,2-difluorocyclopropyl)-4-(1-hydroxy-2-methylpropyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2,2-difluorocyclopropyl)-4-(1-hydroxy-2-methylpropyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2,2-difluorocyclopropyl)-4-(1-hydroxy-2-methylpropyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C2CC2(F)F)nc1C(O)C(C)C.
What is the InChIKey of ethyl 2-(2,2-difluorocyclopropyl)-4-(1-hydroxy-2-methylpropyl)-1,3-thiazole-5-carboxylate?
The InChIKey is RLCKLSIGAOJNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3S/c1-4-19-12(18)10-8(9(17)6(2)3)16-11(20-10)7-5-13(7,14)15/h6-7,9,17H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(2,2-difluorocyclopropyl)-4-(1-hydroxy-2-methylpropyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(2,2-difluorocyclopropyl)-4-(1-hydroxy-2-methylpropyl)-1,3-thiazole-5-carboxylate has a molecular weight of 305.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-difluorocyclopropyl)-4-(1-hydroxy-2-methylpropyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 163219331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).