ethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

C24H21F4N3O3S — CID 15132630

IUPACethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1c2n(c3c(F)c(N4CCN(C)CC4)c(F)cc3c1=O)C(c1ccc(F)c(F)c1)S2
InChIInChI=1S/C24H21F4N3O3S/c1-3-34-24(33)17-21(32)13-11-16(27)20(30-8-6-29(2)7-9-30)18(28)19(13)31-22(35-23(17)31)12-4-5-14(25)15(26)10-12/h4-5,10-11,22H,3,6-9H2,1-2H3
InChIKeyGIZJMNOONZDFLR-UHFFFAOYSA-N
MW507.51 g/mol
LogP4.14
Rot. Bonds4

About ethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

ethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate (PubChem CID 15132630) has the molecular formula C24H21F4N3O3S and a molecular weight of 507.51 g/mol. Its IUPAC name is ethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
PubChem CID15132630
Molecular FormulaC24H21F4N3O3S
Molecular Weight507.51 g/mol
Exact Mass507.12
IUPAC Nameethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1c2n(c3c(F)c(N4CCN(C)CC4)c(F)cc3c1=O)C(c1ccc(F)c(F)c1)S2
InChIInChI=1S/C24H21F4N3O3S/c1-3-34-24(33)17-21(32)13-11-16(27)20(30-8-6-29(2)7-9-30)18(28)19(13)31-22(35-23(17)31)12-4-5-14(25)15(26)10-12/h4-5,10-11,22H,3,6-9H2,1-2H3
InChIKeyGIZJMNOONZDFLR-UHFFFAOYSA-N
XLogP4.14
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The IUPAC name of ethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate (CID 15132630) is ethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate is CCOC(=O)c1c2n(c3c(F)c(N4CCN(C)CC4)c(F)cc3c1=O)C(c1ccc(F)c(F)c1)S2.
What is the InChIKey of ethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The InChIKey is GIZJMNOONZDFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O3S/c1-3-34-24(33)17-21(32)13-11-16(27)20(30-8-6-29(2)7-9-30)18(28)19(13)31-22(35-23(17)31)12-4-5-14(25)15(26)10-12/h4-5,10-11,22H,3,6-9H2,1-2H3.
What are the key properties of ethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
ethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate has a molecular weight of 507.51 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 15132630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).