7-fluoro-5-oxo-8-(4-prop-2-enylpiperazin-1-yl)-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid

C19H18FN3O3S — CID 3069132

IUPAC7-fluoro-5-oxo-8-(4-prop-2-enylpiperazin-1-yl)-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid
SMILESC=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2sccn23)CC1
InChIInChI=1S/C19H18FN3O3S/c1-2-3-21-4-6-22(7-5-21)15-11-14-12(10-13(15)20)17(24)16(19(25)26)18-23(14)8-9-27-18/h2,8-11H,1,3-7H2,(H,25,26)
InChIKeySUBVLGCDFUMPDA-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.66
Rot. Bonds4

About 7-fluoro-5-oxo-8-(4-prop-2-enylpiperazin-1-yl)-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid

7-fluoro-5-oxo-8-(4-prop-2-enylpiperazin-1-yl)-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid (PubChem CID 3069132) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is 7-fluoro-5-oxo-8-(4-prop-2-enylpiperazin-1-yl)-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-5-oxo-8-(4-prop-2-enylpiperazin-1-yl)-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid
PubChem CID3069132
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name7-fluoro-5-oxo-8-(4-prop-2-enylpiperazin-1-yl)-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid
SMILESC=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2sccn23)CC1
InChIInChI=1S/C19H18FN3O3S/c1-2-3-21-4-6-22(7-5-21)15-11-14-12(10-13(15)20)17(24)16(19(25)26)18-23(14)8-9-27-18/h2,8-11H,1,3-7H2,(H,25,26)
InChIKeySUBVLGCDFUMPDA-UHFFFAOYSA-N
XLogP2.66
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-oxo-8-(4-prop-2-enylpiperazin-1-yl)-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid?
The IUPAC name of 7-fluoro-5-oxo-8-(4-prop-2-enylpiperazin-1-yl)-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid (CID 3069132) is 7-fluoro-5-oxo-8-(4-prop-2-enylpiperazin-1-yl)-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid.
What is the SMILES notation for 7-fluoro-5-oxo-8-(4-prop-2-enylpiperazin-1-yl)-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid?
The canonical SMILES for 7-fluoro-5-oxo-8-(4-prop-2-enylpiperazin-1-yl)-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid is C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2sccn23)CC1.
What is the InChIKey of 7-fluoro-5-oxo-8-(4-prop-2-enylpiperazin-1-yl)-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid?
The InChIKey is SUBVLGCDFUMPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-2-3-21-4-6-22(7-5-21)15-11-14-12(10-13(15)20)17(24)16(19(25)26)18-23(14)8-9-27-18/h2,8-11H,1,3-7H2,(H,25,26).
What are the key properties of 7-fluoro-5-oxo-8-(4-prop-2-enylpiperazin-1-yl)-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid?
7-fluoro-5-oxo-8-(4-prop-2-enylpiperazin-1-yl)-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-oxo-8-(4-prop-2-enylpiperazin-1-yl)-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid is sourced from PubChem (CID 3069132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).