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

C24H21ClN2O3S2 — CID 71567915

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

2-chloro-N-[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide (PubChem CID 71567915) has the molecular formula C24H21ClN2O3S2 and a molecular weight of 485.03 g/mol. Its IUPAC name is 2-chloro-N-[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide
• PubChem CID: 71567915
• Molecular Formula: C24H21ClN2O3S2
• Molecular Weight: 485.03 g/mol
• Exact Mass: 484.07
• IUPAC Name: 2-chloro-N-[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide
• SMILES: COc1ccc(CSc2ccc(-c3nc4ccc(OC)cc4s3)cc2NC(=O)CCl)cc1
• InChI: InChI=1S/C24H21ClN2O3S2/c1-29-17-6-3-15(4-7-17)14-31-21-10-5-16(11-20(21)26-23(28)13-25)24-27-19-9-8-18(30-2)12-22(19)32-24/h3-12H,13-14H2,1-2H3,(H,26,28)
• InChIKey: JULXXTZXYDZCDM-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.03
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide?

The IUPAC name of 2-chloro-N-[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide (CID 71567915) is 2-chloro-N-[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide.

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

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

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

The InChIKey is JULXXTZXYDZCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3S2/c1-29-17-6-3-15(4-7-17)14-31-21-10-5-16(11-20(21)26-23(28)13-25)24-27-19-9-8-18(30-2)12-22(19)32-24/h3-12H,13-14H2,1-2H3,(H,26,28).

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

2-chloro-N-[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide has a molecular weight of 485.03 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 71567915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).