[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

C21H14FN3O4S — CID 2413152

IUPAC[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C21H14FN3O4S/c22-13-7-5-12(6-8-13)17-11-30-21(24-17)25-19(27)10-29-20(28)15-9-18(26)23-16-4-2-1-3-14(15)16/h1-9,11H,10H2,(H,23,26)(H,24,25,27)
InChIKeyDYVWSQYROPUCHU-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.59
Rot. Bonds5

About [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 2413152) has the molecular formula C21H14FN3O4S and a molecular weight of 423.43 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
PubChem CID2413152
Molecular FormulaC21H14FN3O4S
Molecular Weight423.43 g/mol
Exact Mass423.07
IUPAC Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C21H14FN3O4S/c22-13-7-5-12(6-8-13)17-11-30-21(24-17)25-19(27)10-29-20(28)15-9-18(26)23-16-4-2-1-3-14(15)16/h1-9,11H,10H2,(H,23,26)(H,24,25,27)
InChIKeyDYVWSQYROPUCHU-UHFFFAOYSA-N
XLogP3.59
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (CID 2413152) is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is DYVWSQYROPUCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O4S/c22-13-7-5-12(6-8-13)17-11-30-21(24-17)25-19(27)10-29-20(28)15-9-18(26)23-16-4-2-1-3-14(15)16/h1-9,11H,10H2,(H,23,26)(H,24,25,27).
What are the key properties of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 423.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 2413152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).