[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate

C13H11ClFN3O3S — CID 8534701

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H11ClFN3O3S/c1-2-10-12(22-18-17-10)13(20)21-6-11(19)16-7-3-4-9(15)8(14)5-7/h3-5H,2,6H2,1H3,(H,16,19)
InChIKeyKAIYGPURTAYQFJ-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.69
Rot. Bonds5

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate (PubChem CID 8534701) has the molecular formula C13H11ClFN3O3S and a molecular weight of 343.77 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
PubChem CID8534701
Molecular FormulaC13H11ClFN3O3S
Molecular Weight343.77 g/mol
Exact Mass343.02
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H11ClFN3O3S/c1-2-10-12(22-18-17-10)13(20)21-6-11(19)16-7-3-4-9(15)8(14)5-7/h3-5H,2,6H2,1H3,(H,16,19)
InChIKeyKAIYGPURTAYQFJ-UHFFFAOYSA-N
XLogP2.69
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535714
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535641
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535330
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 55394303
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8534727
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 55481469
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-ethylthiadiazole-5-carboxylate
CID 8536128
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535910
[2-(4-acetamidophenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535449
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2338296

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate (CID 8534701) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate is CCc1nnsc1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The InChIKey is KAIYGPURTAYQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O3S/c1-2-10-12(22-18-17-10)13(20)21-6-11(19)16-7-3-4-9(15)8(14)5-7/h3-5H,2,6H2,1H3,(H,16,19).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate has a molecular weight of 343.77 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate is sourced from PubChem (CID 8534701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).