N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]butanamide

C22H25Cl2N3OS2 — CID 43963100

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]butanamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]butanamide (PubChem CID 43963100) has the molecular formula C22H25Cl2N3OS2 and a molecular weight of 482.50 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]butanamide.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]butanamide
• PubChem CID: 43963100
• Molecular Formula: C22H25Cl2N3OS2
• Molecular Weight: 482.50 g/mol
• Exact Mass: 481.08
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]butanamide
• SMILES: Cc1cc(Cl)cc2sc(N(CCN(C)C)C(=O)CCCSc3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C22H25Cl2N3OS2/c1-15-13-17(24)14-19-21(15)25-22(30-19)27(11-10-26(2)3)20(28)5-4-12-29-18-8-6-16(23)7-9-18/h6-9,13-14H,4-5,10-12H2,1-3H3
• InChIKey: XTDTTXDHMAWUNG-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]butanamide?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]butanamide (CID 43963100) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]butanamide.

What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]butanamide?

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]butanamide is Cc1cc(Cl)cc2sc(N(CCN(C)C)C(=O)CCCSc3ccc(Cl)cc3)nc12.

What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]butanamide?

The InChIKey is XTDTTXDHMAWUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3OS2/c1-15-13-17(24)14-19-21(15)25-22(30-19)27(11-10-26(2)3)20(28)5-4-12-29-18-8-6-16(23)7-9-18/h6-9,13-14H,4-5,10-12H2,1-3H3.

What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]butanamide?

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]butanamide has a molecular weight of 482.50 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]butanamide is sourced from PubChem (CID 43963100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).