5-(1-acetyl-2-oxoindol-3-ylidene)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one

C23H19FN4O3S — CID 4761869

IUPAC5-(1-acetyl-2-oxoindol-3-ylidene)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESCC(=O)N1C(=O)C(=C2SC(N3CCN(c4ccccc4F)CC3)=NC2=O)c2ccccc21
InChIInChI=1S/C23H19FN4O3S/c1-14(29)28-17-8-4-2-6-15(17)19(22(28)31)20-21(30)25-23(32-20)27-12-10-26(11-13-27)18-9-5-3-7-16(18)24/h2-9H,10-13H2,1H3
InChIKeyRAXCFJUKOIUXBD-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.88
Rot. Bonds1

About 5-(1-acetyl-2-oxoindol-3-ylidene)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one

5-(1-acetyl-2-oxoindol-3-ylidene)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 4761869) has the molecular formula C23H19FN4O3S and a molecular weight of 450.50 g/mol. Its IUPAC name is 5-(1-acetyl-2-oxoindol-3-ylidene)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-(1-acetyl-2-oxoindol-3-ylidene)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
PubChem CID4761869
Molecular FormulaC23H19FN4O3S
Molecular Weight450.50 g/mol
Exact Mass450.12
IUPAC Name5-(1-acetyl-2-oxoindol-3-ylidene)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESCC(=O)N1C(=O)C(=C2SC(N3CCN(c4ccccc4F)CC3)=NC2=O)c2ccccc21
InChIInChI=1S/C23H19FN4O3S/c1-14(29)28-17-8-4-2-6-15(17)19(22(28)31)20-21(30)25-23(32-20)27-12-10-26(11-13-27)18-9-5-3-7-16(18)24/h2-9H,10-13H2,1H3
InChIKeyRAXCFJUKOIUXBD-UHFFFAOYSA-N
XLogP2.88
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-acetyl-2-oxoindol-3-ylidene)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of 5-(1-acetyl-2-oxoindol-3-ylidene)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 4761869) is 5-(1-acetyl-2-oxoindol-3-ylidene)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 5-(1-acetyl-2-oxoindol-3-ylidene)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for 5-(1-acetyl-2-oxoindol-3-ylidene)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is CC(=O)N1C(=O)C(=C2SC(N3CCN(c4ccccc4F)CC3)=NC2=O)c2ccccc21.
What is the InChIKey of 5-(1-acetyl-2-oxoindol-3-ylidene)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The InChIKey is RAXCFJUKOIUXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3S/c1-14(29)28-17-8-4-2-6-15(17)19(22(28)31)20-21(30)25-23(32-20)27-12-10-26(11-13-27)18-9-5-3-7-16(18)24/h2-9H,10-13H2,1H3.
What are the key properties of 5-(1-acetyl-2-oxoindol-3-ylidene)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
5-(1-acetyl-2-oxoindol-3-ylidene)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 450.50 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetyl-2-oxoindol-3-ylidene)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 4761869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).