ethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate

C14H15N3O4S — CID 698440

IUPACethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC)cc2)/c(=N/C(C)=O)s1
InChIInChI=1S/C14H15N3O4S/c1-4-21-13(19)12-16-17(14(22-12)15-9(2)18)10-5-7-11(20-3)8-6-10/h5-8H,4H2,1-3H3/b15-14-
InChIKeyUPYVKBGUULYGCO-PFONDFGASA-N
MW321.36 g/mol
LogP1.57
Rot. Bonds4

About ethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate

ethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 698440) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is ethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
PubChem CID698440
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Nameethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC)cc2)/c(=N/C(C)=O)s1
InChIInChI=1S/C14H15N3O4S/c1-4-21-13(19)12-16-17(14(22-12)15-9(2)18)10-5-7-11(20-3)8-6-10/h5-8H,4H2,1-3H3/b15-14-
InChIKeyUPYVKBGUULYGCO-PFONDFGASA-N
XLogP1.57
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-acetylimino-4-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxylate
CID 1193890
ethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate
CID 2761332
ethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate
CID 177437468
ethyl 5-amino-1-(4-methoxyphenyl)-3-methylpyrazole-4-carboxylate
CID 135372866
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 705131
ethyl 1-(4-methoxyphenyl)-3-methylsulfonylpyrazole-5-carboxylate
CID 22318530
ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 112707174
ethyl 2-(2-acetylimino-6-methoxy-1,3-benzothiazol-3-yl)acetate
CID 4152859
ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 741661
ethyl 2-acetylimino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 5057306
ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate
CID 138506113

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate (CID 698440) is ethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nn(-c2ccc(OC)cc2)/c(=N/C(C)=O)s1.
What is the InChIKey of ethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is UPYVKBGUULYGCO-PFONDFGASA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-4-21-13(19)12-16-17(14(22-12)15-9(2)18)10-5-7-11(20-3)8-6-10/h5-8H,4H2,1-3H3/b15-14-.
What are the key properties of ethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 321.36 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 698440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).