ethyl 8-chloro-7-fluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate;N-methylmethanamine

C17H20ClFN2O3S — CID 70432093

IUPACethyl 8-chloro-7-fluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate;N-methylmethanamine
SMILESCCOC(=O)c1c2n(c3cc(Cl)c(F)cc3c1=O)C(C)CS2.CNC
InChIInChI=1S/C15H13ClFNO3S.C2H7N/c1-3-21-15(20)12-13(19)8-4-10(17)9(16)5-11(8)18-7(2)6-22-14(12)18;1-3-2/h4-5,7H,3,6H2,1-2H3;3H,1-2H3
InChIKeyJUHKFQXPEYKVCU-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.47
Rot. Bonds2

About ethyl 8-chloro-7-fluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate;N-methylmethanamine

ethyl 8-chloro-7-fluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate;N-methylmethanamine (PubChem CID 70432093) has the molecular formula C17H20ClFN2O3S and a molecular weight of 386.88 g/mol. Its IUPAC name is ethyl 8-chloro-7-fluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate;N-methylmethanamine.

Molecular Properties

Compound Nameethyl 8-chloro-7-fluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate;N-methylmethanamine
PubChem CID70432093
Molecular FormulaC17H20ClFN2O3S
Molecular Weight386.88 g/mol
Exact Mass386.09
IUPAC Nameethyl 8-chloro-7-fluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate;N-methylmethanamine
SMILESCCOC(=O)c1c2n(c3cc(Cl)c(F)cc3c1=O)C(C)CS2.CNC
InChIInChI=1S/C15H13ClFNO3S.C2H7N/c1-3-21-15(20)12-13(19)8-4-10(17)9(16)5-11(8)18-7(2)6-22-14(12)18;1-3-2/h4-5,7H,3,6H2,1-2H3;3H,1-2H3
InChIKeyJUHKFQXPEYKVCU-UHFFFAOYSA-N
XLogP3.47
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-7-fluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate;N-methylmethanamine?
The IUPAC name of ethyl 8-chloro-7-fluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate;N-methylmethanamine (CID 70432093) is ethyl 8-chloro-7-fluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate;N-methylmethanamine.
What is the SMILES notation for ethyl 8-chloro-7-fluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate;N-methylmethanamine?
The canonical SMILES for ethyl 8-chloro-7-fluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate;N-methylmethanamine is CCOC(=O)c1c2n(c3cc(Cl)c(F)cc3c1=O)C(C)CS2.CNC.
What is the InChIKey of ethyl 8-chloro-7-fluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate;N-methylmethanamine?
The InChIKey is JUHKFQXPEYKVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3S.C2H7N/c1-3-21-15(20)12-13(19)8-4-10(17)9(16)5-11(8)18-7(2)6-22-14(12)18;1-3-2/h4-5,7H,3,6H2,1-2H3;3H,1-2H3.
What are the key properties of ethyl 8-chloro-7-fluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate;N-methylmethanamine?
ethyl 8-chloro-7-fluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate;N-methylmethanamine has a molecular weight of 386.88 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-7-fluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate;N-methylmethanamine is sourced from PubChem (CID 70432093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).