ethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate

C13H10F3N3O3S — CID 155256709

IUPACethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3O3S/c1-2-22-12(21)9-11(23-19-18-9)17-10(20)7-4-3-5-8(6-7)13(14,15)16/h3-6H,2H2,1H3,(H,17,20)
InChIKeyJJGISXUPEXRGDM-UHFFFAOYSA-N
MW345.30 g/mol
LogP2.99
Rot. Bonds4

About ethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate

ethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate (PubChem CID 155256709) has the molecular formula C13H10F3N3O3S and a molecular weight of 345.30 g/mol. Its IUPAC name is ethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate
PubChem CID155256709
Molecular FormulaC13H10F3N3O3S
Molecular Weight345.30 g/mol
Exact Mass345.04
IUPAC Nameethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3O3S/c1-2-22-12(21)9-11(23-19-18-9)17-10(20)7-4-3-5-8(6-7)13(14,15)16/h3-6H,2H2,1H3,(H,17,20)
InChIKeyJJGISXUPEXRGDM-UHFFFAOYSA-N
XLogP2.99
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-chloro-4-[[3-(trifluoromethyl)benzoyl]amino]benzoate
CID 56632233
methyl 5-[(3-fluorobenzoyl)amino]thiadiazole-4-carboxylate
CID 29139793
ethyl 5-[[4-(3-methylbutoxy)benzoyl]amino]thiadiazole-4-carboxylate
CID 55642626
ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
CID 46235932
ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 3369210
ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate
CID 55642731
N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 2684380
5-methyl-4-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxamide
CID 55571774
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467
N,4,5-trimethyl-2-[[3-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxamide
CID 7520896
ethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7238521
ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate
CID 54422821

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate?
The IUPAC name of ethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate (CID 155256709) is ethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate is CCOC(=O)c1nnsc1NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate?
The InChIKey is JJGISXUPEXRGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O3S/c1-2-22-12(21)9-11(23-19-18-9)17-10(20)7-4-3-5-8(6-7)13(14,15)16/h3-6H,2H2,1H3,(H,17,20).
What are the key properties of ethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate?
ethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate has a molecular weight of 345.30 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate is sourced from PubChem (CID 155256709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).