N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

C20H20ClN3O2S2 — CID 4507693

About N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 4507693) has the molecular formula C20H20ClN3O2S2 and a molecular weight of 433.99 g/mol. Its IUPAC name is N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
• PubChem CID: 4507693
• Molecular Formula: C20H20ClN3O2S2
• Molecular Weight: 433.99 g/mol
• Exact Mass: 433.07
• IUPAC Name: N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
• SMILES: Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2nc3ccc(Cl)cc3s2)c1
• InChI: InChI=1S/C20H20ClN3O2S2/c1-11(2)14-6-4-12(3)8-16(14)26-10-18(25)23-19(27)24-20-22-15-7-5-13(21)9-17(15)28-20/h4-9,11H,10H2,1-3H3,(H2,22,23,24,25,27)
• InChIKey: XBYONTBLUDFWED-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.99
LogP ≤ 5	5.27
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-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

The IUPAC name of N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (CID 4507693) is N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

What is the SMILES notation for N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

The canonical SMILES for N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2nc3ccc(Cl)cc3s2)c1.

What is the InChIKey of N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

The InChIKey is XBYONTBLUDFWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S2/c1-11(2)14-6-4-12(3)8-16(14)26-10-18(25)23-19(27)24-20-22-15-7-5-13(21)9-17(15)28-20/h4-9,11H,10H2,1-3H3,(H2,22,23,24,25,27).

What are the key properties of N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 433.99 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 4507693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).