N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide

C23H18Cl3N3OS3 — CID 18871551

About N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide (PubChem CID 18871551) has the molecular formula C23H18Cl3N3OS3 and a molecular weight of 554.98 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 18871551
• Molecular Formula: C23H18Cl3N3OS3
• Molecular Weight: 554.98 g/mol
• Exact Mass: 552.97
• IUPAC Name: N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1nc(SCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)sc1Cc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C23H18Cl3N3OS3/c1-13-20(10-15-8-16(24)6-7-19(15)26)33-23(28-13)31-12-21(30)29-22-27-11-17(32-22)9-14-4-2-3-5-18(14)25/h2-8,11H,9-10,12H2,1H3,(H,27,29,30)
• InChIKey: RFTQWEKTNVGELH-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.98
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide (CID 18871551) is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide is Cc1nc(SCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)sc1Cc1cc(Cl)ccc1Cl.

What is the InChIKey of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide?

The InChIKey is RFTQWEKTNVGELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3N3OS3/c1-13-20(10-15-8-16(24)6-7-19(15)26)33-23(28-13)31-12-21(30)29-22-27-11-17(32-22)9-14-4-2-3-5-18(14)25/h2-8,11H,9-10,12H2,1H3,(H,27,29,30).

What are the key properties of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide?

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide has a molecular weight of 554.98 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 18871551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).