6-amino-7,9-difluoro-8-[2-(2-methoxyethoxy)ethylamino]-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid

C18H21F2N3O5S — CID 144596904

IUPAC6-amino-7,9-difluoro-8-[2-(2-methoxyethoxy)ethylamino]-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid
SMILESCOCCOCCNc1c(F)c(N)c2c(=O)c(C(=O)O)c3n(c2c1F)C(C)CS3
InChIInChI=1S/C18H21F2N3O5S/c1-8-7-29-17-10(18(25)26)16(24)9-13(21)11(19)14(12(20)15(9)23(8)17)22-3-4-28-6-5-27-2/h8,22H,3-7,21H2,1-2H3,(H,25,26)
InChIKeyPZEMGFRRGAOLDY-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.30
Rot. Bonds8

About 6-amino-7,9-difluoro-8-[2-(2-methoxyethoxy)ethylamino]-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid

6-amino-7,9-difluoro-8-[2-(2-methoxyethoxy)ethylamino]-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid (PubChem CID 144596904) has the molecular formula C18H21F2N3O5S and a molecular weight of 429.45 g/mol. Its IUPAC name is 6-amino-7,9-difluoro-8-[2-(2-methoxyethoxy)ethylamino]-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-amino-7,9-difluoro-8-[2-(2-methoxyethoxy)ethylamino]-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid
PubChem CID144596904
Molecular FormulaC18H21F2N3O5S
Molecular Weight429.45 g/mol
Exact Mass429.12
IUPAC Name6-amino-7,9-difluoro-8-[2-(2-methoxyethoxy)ethylamino]-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid
SMILESCOCCOCCNc1c(F)c(N)c2c(=O)c(C(=O)O)c3n(c2c1F)C(C)CS3
InChIInChI=1S/C18H21F2N3O5S/c1-8-7-29-17-10(18(25)26)16(24)9-13(21)11(19)14(12(20)15(9)23(8)17)22-3-4-28-6-5-27-2/h8,22H,3-7,21H2,1-2H3,(H,25,26)
InChIKeyPZEMGFRRGAOLDY-UHFFFAOYSA-N
XLogP2.30
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-amino-7,9-difluoro-8-[2-(2-methoxyethoxy)ethylamino]-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7,9-difluoro-8-[2-(2-methoxyethoxy)ethylamino]-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid?
The IUPAC name of 6-amino-7,9-difluoro-8-[2-(2-methoxyethoxy)ethylamino]-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid (CID 144596904) is 6-amino-7,9-difluoro-8-[2-(2-methoxyethoxy)ethylamino]-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-amino-7,9-difluoro-8-[2-(2-methoxyethoxy)ethylamino]-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid?
The canonical SMILES for 6-amino-7,9-difluoro-8-[2-(2-methoxyethoxy)ethylamino]-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid is COCCOCCNc1c(F)c(N)c2c(=O)c(C(=O)O)c3n(c2c1F)C(C)CS3.
What is the InChIKey of 6-amino-7,9-difluoro-8-[2-(2-methoxyethoxy)ethylamino]-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid?
The InChIKey is PZEMGFRRGAOLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O5S/c1-8-7-29-17-10(18(25)26)16(24)9-13(21)11(19)14(12(20)15(9)23(8)17)22-3-4-28-6-5-27-2/h8,22H,3-7,21H2,1-2H3,(H,25,26).
What are the key properties of 6-amino-7,9-difluoro-8-[2-(2-methoxyethoxy)ethylamino]-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid?
6-amino-7,9-difluoro-8-[2-(2-methoxyethoxy)ethylamino]-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid has a molecular weight of 429.45 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7,9-difluoro-8-[2-(2-methoxyethoxy)ethylamino]-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid is sourced from PubChem (CID 144596904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).