7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-ethyl-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid

C16H14FN3O3S — CID 70515881

IUPAC7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-ethyl-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCCc1c(-c2csc(CN)n2)c(F)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C16H14FN3O3S/c1-2-7-13(11-6-24-12(4-18)20-11)10(17)3-8-14(7)19-5-9(15(8)21)16(22)23/h3,5-6H,2,4,18H2,1H3,(H,19,21)(H,22,23)
InChIKeyUCUBRBWVYKJOQV-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.51
Rot. Bonds4

About 7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-ethyl-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid

7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-ethyl-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 70515881) has the molecular formula C16H14FN3O3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-ethyl-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-ethyl-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID70515881
Molecular FormulaC16H14FN3O3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-ethyl-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCCc1c(-c2csc(CN)n2)c(F)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C16H14FN3O3S/c1-2-7-13(11-6-24-12(4-18)20-11)10(17)3-8-14(7)19-5-9(15(8)21)16(22)23/h3,5-6H,2,4,18H2,1H3,(H,19,21)(H,22,23)
InChIKeyUCUBRBWVYKJOQV-UHFFFAOYSA-N
XLogP2.51
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-ethyl-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-ethyl-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid (CID 70515881) is 7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-ethyl-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-ethyl-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-ethyl-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid is CCc1c(-c2csc(CN)n2)c(F)cc2c(=O)c(C(=O)O)c[nH]c12.
What is the InChIKey of 7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-ethyl-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is UCUBRBWVYKJOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3S/c1-2-7-13(11-6-24-12(4-18)20-11)10(17)3-8-14(7)19-5-9(15(8)21)16(22)23/h3,5-6H,2,4,18H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-ethyl-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid?
7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-ethyl-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-ethyl-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 70515881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).