N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H16ClN5O2S3 — CID 21214452

About N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 21214452) has the molecular formula C20H16ClN5O2S3 and a molecular weight of 490.04 g/mol. Its IUPAC name is N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 21214452
• Molecular Formula: C20H16ClN5O2S3
• Molecular Weight: 490.04 g/mol
• Exact Mass: 489.02
• IUPAC Name: N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: Cn1cnnc1SCC(=O)Nc1ccc2nc(SCC(=O)c3ccc(Cl)cc3)sc2c1
• InChI: InChI=1S/C20H16ClN5O2S3/c1-26-11-22-25-19(26)29-10-18(28)23-14-6-7-15-17(8-14)31-20(24-15)30-9-16(27)12-2-4-13(21)5-3-12/h2-8,11H,9-10H2,1H3,(H,23,28)
• InChIKey: SYEUPCZDHPSFAG-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.04
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 21214452) is N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1cnnc1SCC(=O)Nc1ccc2nc(SCC(=O)c3ccc(Cl)cc3)sc2c1.

What is the InChIKey of N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is SYEUPCZDHPSFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2S3/c1-26-11-22-25-19(26)29-10-18(28)23-14-6-7-15-17(8-14)31-20(24-15)30-9-16(27)12-2-4-13(21)5-3-12/h2-8,11H,9-10H2,1H3,(H,23,28).

What are the key properties of N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 490.04 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 21214452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).