[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

C20H16FN3O4S — CID 7721109

IUPAC[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)sc1C(=O)OCC(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C20H16FN3O4S/c1-12-17(29-19(22-12)13-7-3-2-4-8-13)20(27)28-11-16(25)23-24-18(26)14-9-5-6-10-15(14)21/h2-10H,11H2,1H3,(H,23,25)(H,24,26)
InChIKeyCPABHXSSRQOTSI-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.88
Rot. Bonds5

About [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 7721109) has the molecular formula C20H16FN3O4S and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID7721109
Molecular FormulaC20H16FN3O4S
Molecular Weight413.43 g/mol
Exact Mass413.08
IUPAC Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)sc1C(=O)OCC(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C20H16FN3O4S/c1-12-17(29-19(22-12)13-7-3-2-4-8-13)20(27)28-11-16(25)23-24-18(26)14-9-5-6-10-15(14)21/h2-10H,11H2,1H3,(H,23,25)(H,24,26)
InChIKeyCPABHXSSRQOTSI-UHFFFAOYSA-N
XLogP2.88
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (CID 7721109) is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)NNC(=O)c1ccccc1F.
What is the InChIKey of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is CPABHXSSRQOTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4S/c1-12-17(29-19(22-12)13-7-3-2-4-8-13)20(27)28-11-16(25)23-24-18(26)14-9-5-6-10-15(14)21/h2-10H,11H2,1H3,(H,23,25)(H,24,26).
What are the key properties of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7721109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).