ethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

C18H18F2N2O3S2 — CID 14648337

IUPACethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1c2n(c3c(F)c(N4CCSCC4)c(F)cc3c1=O)C(C)S2
InChIInChI=1S/C18H18F2N2O3S2/c1-3-25-18(24)12-16(23)10-8-11(19)15(21-4-6-26-7-5-21)13(20)14(10)22-9(2)27-17(12)22/h8-9H,3-7H2,1-2H3
InChIKeyDDTOLARRWDFLFB-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.63
Rot. Bonds3

About ethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

ethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate (PubChem CID 14648337) has the molecular formula C18H18F2N2O3S2 and a molecular weight of 412.48 g/mol. Its IUPAC name is ethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
PubChem CID14648337
Molecular FormulaC18H18F2N2O3S2
Molecular Weight412.48 g/mol
Exact Mass412.07
IUPAC Nameethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1c2n(c3c(F)c(N4CCSCC4)c(F)cc3c1=O)C(C)S2
InChIInChI=1S/C18H18F2N2O3S2/c1-3-25-18(24)12-16(23)10-8-11(19)15(21-4-6-26-7-5-21)13(20)14(10)22-9(2)27-17(12)22/h8-9H,3-7H2,1-2H3
InChIKeyDDTOLARRWDFLFB-UHFFFAOYSA-N
XLogP3.63
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-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 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The IUPAC name of ethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate (CID 14648337) is ethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate is CCOC(=O)c1c2n(c3c(F)c(N4CCSCC4)c(F)cc3c1=O)C(C)S2.
What is the InChIKey of ethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The InChIKey is DDTOLARRWDFLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O3S2/c1-3-25-18(24)12-16(23)10-8-11(19)15(21-4-6-26-7-5-21)13(20)14(10)22-9(2)27-17(12)22/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
ethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate has a molecular weight of 412.48 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 14648337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).