2-chloro-N-[5-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide

C23H18ClFN2O2S2 — CID 71567789

About 2-chloro-N-[5-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide

2-chloro-N-[5-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide (PubChem CID 71567789) has the molecular formula C23H18ClFN2O2S2 and a molecular weight of 472.99 g/mol. Its IUPAC name is 2-chloro-N-[5-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[5-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide
• PubChem CID: 71567789
• Molecular Formula: C23H18ClFN2O2S2
• Molecular Weight: 472.99 g/mol
• Exact Mass: 472.05
• IUPAC Name: 2-chloro-N-[5-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide
• SMILES: COc1ccc(CSc2ccc(-c3nc4ccc(F)cc4s3)cc2NC(=O)CCl)cc1
• InChI: InChI=1S/C23H18ClFN2O2S2/c1-29-17-6-2-14(3-7-17)13-30-20-9-4-15(10-19(20)26-22(28)12-24)23-27-18-8-5-16(25)11-21(18)31-23/h2-11H,12-13H2,1H3,(H,26,28)
• InChIKey: WKOHCKIKSPSLAN-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.99
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide?

The IUPAC name of 2-chloro-N-[5-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide (CID 71567789) is 2-chloro-N-[5-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide.

What is the SMILES notation for 2-chloro-N-[5-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide?

The canonical SMILES for 2-chloro-N-[5-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide is COc1ccc(CSc2ccc(-c3nc4ccc(F)cc4s3)cc2NC(=O)CCl)cc1.

What is the InChIKey of 2-chloro-N-[5-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide?

The InChIKey is WKOHCKIKSPSLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O2S2/c1-29-17-6-2-14(3-7-17)13-30-20-9-4-15(10-19(20)26-22(28)12-24)23-27-18-8-5-16(25)11-21(18)31-23/h2-11H,12-13H2,1H3,(H,26,28).

What are the key properties of 2-chloro-N-[5-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide?

2-chloro-N-[5-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide has a molecular weight of 472.99 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 71567789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).