N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

C25H19N5O5S4 — CID 23819442

About N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 23819442) has the molecular formula C25H19N5O5S4 and a molecular weight of 597.73 g/mol. Its IUPAC name is N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 23819442
• Molecular Formula: C25H19N5O5S4
• Molecular Weight: 597.73 g/mol
• Exact Mass: 597.03
• IUPAC Name: N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
• SMILES: COc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)CSc3nc4ccc([N+](=O)[O-])cc4s3)cc2s1
• InChI: InChI=1S/C25H19N5O5S4/c1-35-19-5-3-2-4-16(19)27-23(32)13-37-24-28-17-8-6-14(10-20(17)38-24)26-22(31)12-36-25-29-18-9-7-15(30(33)34)11-21(18)39-25/h2-11H,12-13H2,1H3,(H,26,31)(H,27,32)
• InChIKey: RJTHWYLLFZTTPY-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.73
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 23819442) is N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is COc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)CSc3nc4ccc([N+](=O)[O-])cc4s3)cc2s1.

What is the InChIKey of N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?

The InChIKey is RJTHWYLLFZTTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O5S4/c1-35-19-5-3-2-4-16(19)27-23(32)13-37-24-28-17-8-6-14(10-20(17)38-24)26-22(31)12-36-25-29-18-9-7-15(30(33)34)11-21(18)39-25/h2-11H,12-13H2,1H3,(H,26,31)(H,27,32).

What are the key properties of N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?

N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 597.73 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 23819442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).