[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

C22H15N3O4S3 — CID 23882044

About [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (PubChem CID 23882044) has the molecular formula C22H15N3O4S3 and a molecular weight of 481.58 g/mol. Its IUPAC name is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
• PubChem CID: 23882044
• Molecular Formula: C22H15N3O4S3
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.02
• IUPAC Name: [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
• SMILES: COc1ccc2nc(NC(=O)COC(=O)c3ccc(-c4nc5ccccc5s4)s3)sc2c1
• InChI: InChI=1S/C22H15N3O4S3/c1-28-12-6-7-14-18(10-12)32-22(24-14)25-19(26)11-29-21(27)17-9-8-16(30-17)20-23-13-4-2-3-5-15(13)31-20/h2-10H,11H2,1H3,(H,24,25,26)
• InChIKey: URYKGUPMUICHJZ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?

The IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (CID 23882044) is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.

What is the SMILES notation for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?

The canonical SMILES for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is COc1ccc2nc(NC(=O)COC(=O)c3ccc(-c4nc5ccccc5s4)s3)sc2c1.

What is the InChIKey of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?

The InChIKey is URYKGUPMUICHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4S3/c1-28-12-6-7-14-18(10-12)32-22(24-14)25-19(26)11-29-21(27)17-9-8-16(30-17)20-23-13-4-2-3-5-15(13)31-20/h2-10H,11H2,1H3,(H,24,25,26).

What are the key properties of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate has a molecular weight of 481.58 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 23882044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).