[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-ethylthiadiazole-5-carboxylate

C20H19N3O4S — CID 8535111

IUPAC[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)O[C@H](C(=O)Nc1cccc(OC)c1)c1ccccc1
InChIInChI=1S/C20H19N3O4S/c1-3-16-18(28-23-22-16)20(25)27-17(13-8-5-4-6-9-13)19(24)21-14-10-7-11-15(12-14)26-2/h4-12,17H,3H2,1-2H3,(H,21,24)/t17-/m0/s1
InChIKeyISROCBMZKXNSOT-KRWDZBQOSA-N
MW397.46 g/mol
LogP3.65
Rot. Bonds7

About [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-ethylthiadiazole-5-carboxylate

[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-ethylthiadiazole-5-carboxylate (PubChem CID 8535111) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-ethylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-ethylthiadiazole-5-carboxylate
PubChem CID8535111
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)O[C@H](C(=O)Nc1cccc(OC)c1)c1ccccc1
InChIInChI=1S/C20H19N3O4S/c1-3-16-18(28-23-22-16)20(25)27-17(13-8-5-4-6-9-13)19(24)21-14-10-7-11-15(12-14)26-2/h4-12,17H,3H2,1-2H3,(H,21,24)/t17-/m0/s1
InChIKeyISROCBMZKXNSOT-KRWDZBQOSA-N
XLogP3.65
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-ethylthiadiazole-5-carboxylate?
The IUPAC name of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-ethylthiadiazole-5-carboxylate (CID 8535111) is [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-ethylthiadiazole-5-carboxylate.
What is the SMILES notation for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-ethylthiadiazole-5-carboxylate?
The canonical SMILES for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-ethylthiadiazole-5-carboxylate is CCc1nnsc1C(=O)O[C@H](C(=O)Nc1cccc(OC)c1)c1ccccc1.
What is the InChIKey of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-ethylthiadiazole-5-carboxylate?
The InChIKey is ISROCBMZKXNSOT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-3-16-18(28-23-22-16)20(25)27-17(13-8-5-4-6-9-13)19(24)21-14-10-7-11-15(12-14)26-2/h4-12,17H,3H2,1-2H3,(H,21,24)/t17-/m0/s1.
What are the key properties of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-ethylthiadiazole-5-carboxylate?
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-ethylthiadiazole-5-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-ethylthiadiazole-5-carboxylate is sourced from PubChem (CID 8535111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).