2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide

C26H20Cl2N4O2S3 — CID 19316201

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 19316201) has the molecular formula C26H20Cl2N4O2S3 and a molecular weight of 587.58 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 19316201
• Molecular Formula: C26H20Cl2N4O2S3
• Molecular Weight: 587.58 g/mol
• Exact Mass: 586.01
• IUPAC Name: 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)c1ccc(NC(=S)Nc2cccc(SCC(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)c2)cc1
• InChI: InChI=1S/C26H20Cl2N4O2S3/c1-15(33)16-5-8-18(9-6-16)29-25(35)30-19-3-2-4-20(12-19)36-14-24(34)32-26-31-23(13-37-26)17-7-10-21(27)22(28)11-17/h2-13H,14H2,1H3,(H2,29,30,35)(H,31,32,34)
• InChIKey: MNQZWKQOQVIFFR-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide (CID 19316201) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide is CC(=O)c1ccc(NC(=S)Nc2cccc(SCC(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)c2)cc1.

What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide?

The InChIKey is MNQZWKQOQVIFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4O2S3/c1-15(33)16-5-8-18(9-6-16)29-25(35)30-19-3-2-4-20(12-19)36-14-24(34)32-26-31-23(13-37-26)17-7-10-21(27)22(28)11-17/h2-13H,14H2,1H3,(H2,29,30,35)(H,31,32,34).

What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide?

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 587.58 g/mol, XLogP of 7.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 19316201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).