ethyl 4-(3-ethyl-5,5-difluoro-7-methyloctanoyl)-1,3-thiazole-2-carboxylate

C17H25F2NO3S — CID 163745079

IUPACethyl 4-(3-ethyl-5,5-difluoro-7-methyloctanoyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)CC(CC)CC(F)(F)CC(C)C)cs1
InChIInChI=1S/C17H25F2NO3S/c1-5-12(9-17(18,19)8-11(3)4)7-14(21)13-10-24-15(20-13)16(22)23-6-2/h10-12H,5-9H2,1-4H3
InChIKeyLLCXSDDDHHBVLQ-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.99
Rot. Bonds10

About ethyl 4-(3-ethyl-5,5-difluoro-7-methyloctanoyl)-1,3-thiazole-2-carboxylate

ethyl 4-(3-ethyl-5,5-difluoro-7-methyloctanoyl)-1,3-thiazole-2-carboxylate (PubChem CID 163745079) has the molecular formula C17H25F2NO3S and a molecular weight of 361.45 g/mol. Its IUPAC name is ethyl 4-(3-ethyl-5,5-difluoro-7-methyloctanoyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-ethyl-5,5-difluoro-7-methyloctanoyl)-1,3-thiazole-2-carboxylate
PubChem CID163745079
Molecular FormulaC17H25F2NO3S
Molecular Weight361.45 g/mol
Exact Mass361.15
IUPAC Nameethyl 4-(3-ethyl-5,5-difluoro-7-methyloctanoyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)CC(CC)CC(F)(F)CC(C)C)cs1
InChIInChI=1S/C17H25F2NO3S/c1-5-12(9-17(18,19)8-11(3)4)7-14(21)13-10-24-15(20-13)16(22)23-6-2/h10-12H,5-9H2,1-4H3
InChIKeyLLCXSDDDHHBVLQ-UHFFFAOYSA-N
XLogP4.99
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-2-carboxylate
CID 90025796
Ethyl 4-[(3,3-difluorocyclobutyl)methyl]-1,3-thiazole-2-carboxylate
CID 121301980
2-Propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one
CID 150419911
(3,3-Difluorocyclopentyl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 130909583
2-Carboethoxy-4-cycloheptylthiazole
CID 20084360
Ethyl 2-(3-cyclohexylbutanoyl)-1,3-thiazole-4-carboxylate
CID 58391190
2-Methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)undecan-1-one
CID 71014642
Ethyl 4-cyclotetradecyl-1,3-thiazole-2-carboxylate
CID 89990086
Ethyl 4-cyclononyl-1,3-thiazole-2-carboxylate
CID 129093010
[(1R)-4-methyl-1-[4-(2-methylpropanoyl)-1,3-thiazol-2-yl]-3-propan-2-ylpentyl] acetate
CID 132129221
[(1R)-4-methyl-1-[4-(2-methylpentanoyl)-1,3-thiazol-2-yl]-3-propan-2-ylpentyl] acetate
CID 132133224
[(1R,3R)-3-ethyl-4-methyl-1-(4-propanoyl-1,3-thiazol-2-yl)pentyl] acetate
CID 132133872

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-ethyl-5,5-difluoro-7-methyloctanoyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-(3-ethyl-5,5-difluoro-7-methyloctanoyl)-1,3-thiazole-2-carboxylate (CID 163745079) is ethyl 4-(3-ethyl-5,5-difluoro-7-methyloctanoyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-ethyl-5,5-difluoro-7-methyloctanoyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(3-ethyl-5,5-difluoro-7-methyloctanoyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)CC(CC)CC(F)(F)CC(C)C)cs1.
What is the InChIKey of ethyl 4-(3-ethyl-5,5-difluoro-7-methyloctanoyl)-1,3-thiazole-2-carboxylate?
The InChIKey is LLCXSDDDHHBVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NO3S/c1-5-12(9-17(18,19)8-11(3)4)7-14(21)13-10-24-15(20-13)16(22)23-6-2/h10-12H,5-9H2,1-4H3.
What are the key properties of ethyl 4-(3-ethyl-5,5-difluoro-7-methyloctanoyl)-1,3-thiazole-2-carboxylate?
ethyl 4-(3-ethyl-5,5-difluoro-7-methyloctanoyl)-1,3-thiazole-2-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-ethyl-5,5-difluoro-7-methyloctanoyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 163745079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).