[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C17H12FN3O4S — CID 4779917

IUPAC[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)NNC(=O)c1ccccc1F
InChIInChI=1S/C17H12FN3O4S/c18-12-4-2-1-3-11(12)16(23)21-20-15(22)8-25-17(24)10-5-6-13-14(7-10)26-9-19-13/h1-7,9H,8H2,(H,20,22)(H,21,23)
InChIKeySVNOADLFEXPZBV-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.05
Rot. Bonds4

About [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 4779917) has the molecular formula C17H12FN3O4S and a molecular weight of 373.37 g/mol. Its IUPAC name is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID4779917
Molecular FormulaC17H12FN3O4S
Molecular Weight373.37 g/mol
Exact Mass373.05
IUPAC Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)NNC(=O)c1ccccc1F
InChIInChI=1S/C17H12FN3O4S/c18-12-4-2-1-3-11(12)16(23)21-20-15(22)8-25-17(24)10-5-6-13-14(7-10)26-9-19-13/h1-7,9H,8H2,(H,20,22)(H,21,23)
InChIKeySVNOADLFEXPZBV-UHFFFAOYSA-N
XLogP2.05
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.05
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

N'-[2-(2-fluorophenoxy)acetyl]-1,3-benzothiazole-6-carbohydrazide
CID 7809035
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597355
(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 18074324
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4797418
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 7724098
[2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 8001319
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 7190331
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596743
(4-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate
CID 7276691
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597054
(3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate
CID 18080757

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 4779917) is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is O=C(COC(=O)c1ccc2ncsc2c1)NNC(=O)c1ccccc1F.
What is the InChIKey of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is SVNOADLFEXPZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O4S/c18-12-4-2-1-3-11(12)16(23)21-20-15(22)8-25-17(24)10-5-6-13-14(7-10)26-9-19-13/h1-7,9H,8H2,(H,20,22)(H,21,23).
What are the key properties of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 2.05, 4 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] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4779917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).