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

C14H14FN3O3S — CID 936722

IUPACethyl 2-[2-(4-fluorobenzoyl)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NNC(=O)c2ccc(F)cc2)nc1C
InChIInChI=1S/C14H14FN3O3S/c1-3-21-13(20)11-8(2)16-14(22-11)18-17-12(19)9-4-6-10(15)7-5-9/h4-7H,3H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyFKSQGZOLFRQKRB-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.52
Rot. Bonds5

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

ethyl 2-[2-(4-fluorobenzoyl)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 936722) has the molecular formula C14H14FN3O3S and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 2-[2-(4-fluorobenzoyl)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-fluorobenzoyl)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID936722
Molecular FormulaC14H14FN3O3S
Molecular Weight323.35 g/mol
Exact Mass323.07
IUPAC Nameethyl 2-[2-(4-fluorobenzoyl)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NNC(=O)c2ccc(F)cc2)nc1C
InChIInChI=1S/C14H14FN3O3S/c1-3-21-13(20)11-8(2)16-14(22-11)18-17-12(19)9-4-6-10(15)7-5-9/h4-7H,3H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyFKSQGZOLFRQKRB-UHFFFAOYSA-N
XLogP2.52
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.52
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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Related Compounds

Ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate
CID 73239
Thiazole-5-carboxylic acid, 4-methyl-2-[N'-(4-methylbenzoyl)hydrazino]-, ethyl ester
CID 932966
Methyl 2-(2-benzoylhydrazinyl)-5-phenyl-1,3-thiazole-4-carboxylate
CID 2029361
Ethyl 4-methyl-2-[(3-phenylpropanoyl)amino]-1,3-thiazole-5-carboxylate
CID 2072961
Ethyl 2-{[(4-fluorophenyl)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 3921576
Ethyl 2-{[(benzoylamino)carbothioyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 782862
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 896898
4-Methyl-2-[3-(4-methyl-benzoyl)-thioureido]-thiazole-5-carboxylic acid methyl ester
CID 739040
Methyl 4-methyl-2-({[(2-methylbenzoyl)amino]carbonothioyl}amino)-1,3-thiazole-5-carboxylate
CID 801958
Methyl 4-methyl-2-({[(3-methylbenzoyl)amino]carbothioyl}amino)-1,3-thiazole-5-carboxylate
CID 1227624
Methyl 2-({[(2-fluorobenzoyl)amino]carbonothioyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CID 1336265
Methyl 2-{[(benzoylamino)carbonothioyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 1497846

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-fluorobenzoyl)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-(4-fluorobenzoyl)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 936722) is ethyl 2-[2-(4-fluorobenzoyl)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-fluorobenzoyl)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-fluorobenzoyl)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NNC(=O)c2ccc(F)cc2)nc1C.
What is the InChIKey of ethyl 2-[2-(4-fluorobenzoyl)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FKSQGZOLFRQKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3S/c1-3-21-13(20)11-8(2)16-14(22-11)18-17-12(19)9-4-6-10(15)7-5-9/h4-7H,3H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of ethyl 2-[2-(4-fluorobenzoyl)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[2-(4-fluorobenzoyl)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-fluorobenzoyl)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 936722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).