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

C25H23Cl2N3OS3 — CID 18871632

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

2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 18871632) has the molecular formula C25H23Cl2N3OS3 and a molecular weight of 548.59 g/mol. Its IUPAC name is 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 18871632
• Molecular Formula: C25H23Cl2N3OS3
• Molecular Weight: 548.59 g/mol
• Exact Mass: 547.04
• IUPAC Name: 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: CCc1ccc(Cc2cnc(NC(=O)CSc3nc(C)c(Cc4cc(Cl)ccc4Cl)s3)s2)cc1
• InChI: InChI=1S/C25H23Cl2N3OS3/c1-3-16-4-6-17(7-5-16)10-20-13-28-24(33-20)30-23(31)14-32-25-29-15(2)22(34-25)12-18-11-19(26)8-9-21(18)27/h4-9,11,13H,3,10,12,14H2,1-2H3,(H,28,30,31)
• InChIKey: WVQNIMYJKCNDQP-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 18871632) is 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is CCc1ccc(Cc2cnc(NC(=O)CSc3nc(C)c(Cc4cc(Cl)ccc4Cl)s3)s2)cc1.

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

The InChIKey is WVQNIMYJKCNDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3OS3/c1-3-16-4-6-17(7-5-16)10-20-13-28-24(33-20)30-23(31)14-32-25-29-15(2)22(34-25)12-18-11-19(26)8-9-21(18)27/h4-9,11,13H,3,10,12,14H2,1-2H3,(H,28,30,31).

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

2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 548.59 g/mol, XLogP of 7.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 18871632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).