methyl 4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoate

C18H22F2N2O2S — CID 166504951

IUPACmethyl 4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoate
SMILESCCC(CC)(CCC(=O)OC)c1csc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C18H22F2N2O2S/c1-4-18(5-2,9-8-16(23)24-3)15-11-25-17(22-15)21-14-7-6-12(19)10-13(14)20/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,21,22)
InChIKeyLWABFTNMMCPNAL-UHFFFAOYSA-N
MW368.45 g/mol
LogP5.18
Rot. Bonds8

About methyl 4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoate

methyl 4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoate (PubChem CID 166504951) has the molecular formula C18H22F2N2O2S and a molecular weight of 368.45 g/mol. Its IUPAC name is methyl 4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoate.

Molecular Properties

Compound Namemethyl 4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoate
PubChem CID166504951
Molecular FormulaC18H22F2N2O2S
Molecular Weight368.45 g/mol
Exact Mass368.14
IUPAC Namemethyl 4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoate
SMILESCCC(CC)(CCC(=O)OC)c1csc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C18H22F2N2O2S/c1-4-18(5-2,9-8-16(23)24-3)15-11-25-17(22-15)21-14-7-6-12(19)10-13(14)20/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,21,22)
InChIKeyLWABFTNMMCPNAL-UHFFFAOYSA-N
XLogP5.18
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.45
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoate?
The IUPAC name of methyl 4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoate (CID 166504951) is methyl 4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoate.
What is the SMILES notation for methyl 4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoate?
The canonical SMILES for methyl 4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoate is CCC(CC)(CCC(=O)OC)c1csc(Nc2ccc(F)cc2F)n1.
What is the InChIKey of methyl 4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoate?
The InChIKey is LWABFTNMMCPNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O2S/c1-4-18(5-2,9-8-16(23)24-3)15-11-25-17(22-15)21-14-7-6-12(19)10-13(14)20/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,21,22).
What are the key properties of methyl 4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoate?
methyl 4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoate has a molecular weight of 368.45 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoate is sourced from PubChem (CID 166504951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).