[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate

C22H18N4O4S2 — CID 46605024

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate (PubChem CID 46605024) has the molecular formula C22H18N4O4S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
• PubChem CID: 46605024
• Molecular Formula: C22H18N4O4S2
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.08
• IUPAC Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
• SMILES: CC(=O)Nc1nc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cs1
• InChI: InChI=1S/C22H18N4O4S2/c1-12-3-8-16-18(9-12)32-20(25-16)14-4-6-15(7-5-14)24-19(28)10-30-21(29)17-11-31-22(26-17)23-13(2)27/h3-9,11H,10H2,1-2H3,(H,24,28)(H,23,26,27)
• InChIKey: PISVAWWVLVIRAE-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate?

The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate (CID 46605024) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate.

What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate?

The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate is CC(=O)Nc1nc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cs1.

What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate?

The InChIKey is PISVAWWVLVIRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S2/c1-12-3-8-16-18(9-12)32-20(25-16)14-4-6-15(7-5-14)24-19(28)10-30-21(29)17-11-31-22(26-17)23-13(2)27/h3-9,11H,10H2,1-2H3,(H,24,28)(H,23,26,27).

What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate?

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate has a molecular weight of 466.54 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46605024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).