1-ethyl-6-fluoro-7-[[2-(2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-4-oxoquinoline-3-carboxylic acid

C22H20FN3O4S — CID 59652075

IUPAC1-ethyl-6-fluoro-7-[[2-(2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(NN3C(=O)CSC3c3ccccc3C)cc21
InChIInChI=1S/C22H20FN3O4S/c1-3-25-10-15(22(29)30)20(28)14-8-16(23)17(9-18(14)25)24-26-19(27)11-31-21(26)13-7-5-4-6-12(13)2/h4-10,21,24H,3,11H2,1-2H3,(H,29,30)
InChIKeyYQVDJFGVDHNTRV-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.77
Rot. Bonds5

About 1-ethyl-6-fluoro-7-[[2-(2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-fluoro-7-[[2-(2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-4-oxoquinoline-3-carboxylic acid (PubChem CID 59652075) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[[2-(2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-fluoro-7-[[2-(2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-4-oxoquinoline-3-carboxylic acid
PubChem CID59652075
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC Name1-ethyl-6-fluoro-7-[[2-(2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(NN3C(=O)CSC3c3ccccc3C)cc21
InChIInChI=1S/C22H20FN3O4S/c1-3-25-10-15(22(29)30)20(28)14-8-16(23)17(9-18(14)25)24-26-19(27)11-31-21(26)13-7-5-4-6-12(13)2/h4-10,21,24H,3,11H2,1-2H3,(H,29,30)
InChIKeyYQVDJFGVDHNTRV-UHFFFAOYSA-N
XLogP3.77
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-7-[[2-(2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-fluoro-7-[[2-(2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-4-oxoquinoline-3-carboxylic acid (CID 59652075) is 1-ethyl-6-fluoro-7-[[2-(2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-fluoro-7-[[2-(2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-fluoro-7-[[2-(2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(NN3C(=O)CSC3c3ccccc3C)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-7-[[2-(2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YQVDJFGVDHNTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c1-3-25-10-15(22(29)30)20(28)14-8-16(23)17(9-18(14)25)24-26-19(27)11-31-21(26)13-7-5-4-6-12(13)2/h4-10,21,24H,3,11H2,1-2H3,(H,29,30).
What are the key properties of 1-ethyl-6-fluoro-7-[[2-(2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-4-oxoquinoline-3-carboxylic acid?
1-ethyl-6-fluoro-7-[[2-(2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 441.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-7-[[2-(2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59652075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).