N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide

C24H20ClN3O2S2 — CID 4227017

About N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide

N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide (PubChem CID 4227017) has the molecular formula C24H20ClN3O2S2 and a molecular weight of 482.03 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide
• PubChem CID: 4227017
• Molecular Formula: C24H20ClN3O2S2
• Molecular Weight: 482.03 g/mol
• Exact Mass: 481.07
• IUPAC Name: N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide
• SMILES: Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)COc1ccc(Cl)cc1C
• InChI: InChI=1S/C24H20ClN3O2S2/c1-14-7-8-16(23-26-18-5-3-4-6-21(18)32-23)12-19(14)27-24(31)28-22(29)13-30-20-10-9-17(25)11-15(20)2/h3-12H,13H2,1-2H3,(H2,27,28,29,31)
• InChIKey: YLBLBQVCORODSQ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.03
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide?

The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide (CID 4227017) is N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide.

What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide?

The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide is Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)COc1ccc(Cl)cc1C.

What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide?

The InChIKey is YLBLBQVCORODSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2S2/c1-14-7-8-16(23-26-18-5-3-4-6-21(18)32-23)12-19(14)27-24(31)28-22(29)13-30-20-10-9-17(25)11-15(20)2/h3-12H,13H2,1-2H3,(H2,27,28,29,31).

What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide?

N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide has a molecular weight of 482.03 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide is sourced from PubChem (CID 4227017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).