2-(4-chlorophenoxy)-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide

C19H16ClN3O3S — CID 6181705

IUPAC2-(4-chlorophenoxy)-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(/C=C/c2nnc(NC(=O)COc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C19H16ClN3O3S/c1-25-15-7-2-13(3-8-15)4-11-18-22-23-19(27-18)21-17(24)12-26-16-9-5-14(20)6-10-16/h2-11H,12H2,1H3,(H,21,23,24)/b11-4+
InChIKeyYESBSOFUMGABCK-NYYWCZLTSA-N
MW401.88 g/mol
LogP4.39
Rot. Bonds7

About 2-(4-chlorophenoxy)-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(4-chlorophenoxy)-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 6181705) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID6181705
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name2-(4-chlorophenoxy)-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(/C=C/c2nnc(NC(=O)COc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C19H16ClN3O3S/c1-25-15-7-2-13(3-8-15)4-11-18-22-23-19(27-18)21-17(24)12-26-16-9-5-14(20)6-10-16/h2-11H,12H2,1H3,(H,21,23,24)/b11-4+
InChIKeyYESBSOFUMGABCK-NYYWCZLTSA-N
XLogP4.39
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 6181705) is 2-(4-chlorophenoxy)-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(/C=C/c2nnc(NC(=O)COc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is YESBSOFUMGABCK-NYYWCZLTSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-25-15-7-2-13(3-8-15)4-11-18-22-23-19(27-18)21-17(24)12-26-16-9-5-14(20)6-10-16/h2-11H,12H2,1H3,(H,21,23,24)/b11-4+.
What are the key properties of 2-(4-chlorophenoxy)-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-chlorophenoxy)-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 401.88 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 6181705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).