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

C19H16ClN3O2S2 — CID 6038790

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

2-(4-chlorophenyl)sulfanyl-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 6038790) has the molecular formula C19H16ClN3O2S2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)sulfanyl-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 6038790
• Molecular Formula: C19H16ClN3O2S2
• Molecular Weight: 417.94 g/mol
• Exact Mass: 417.04
• IUPAC Name: 2-(4-chlorophenyl)sulfanyl-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: COc1ccc(/C=C/c2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1
• InChI: InChI=1S/C19H16ClN3O2S2/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+
• InChIKey: JTFVGFOUDFSZFO-NYYWCZLTSA-N
• XLogP: 5.10
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.94
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 6038790) is 2-(4-chlorophenyl)sulfanyl-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(/C=C/c2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1.

What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is JTFVGFOUDFSZFO-NYYWCZLTSA-N. The full InChI is InChI=1S/C19H16ClN3O2S2/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-chlorophenyl)sulfanyl-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-(4-chlorophenyl)sulfanyl-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 417.94 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)sulfanyl-N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 6038790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).