[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

C22H19N3O3S2 — CID 16519652

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 16519652) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
• PubChem CID: 16519652
• Molecular Formula: C22H19N3O3S2
• Molecular Weight: 437.55 g/mol
• Exact Mass: 437.09
• IUPAC Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4sc(C)nc4C)cc3)sc2c1
• InChI: InChI=1S/C22H19N3O3S2/c1-12-4-9-17-18(10-12)30-21(25-17)15-5-7-16(8-6-15)24-19(26)11-28-22(27)20-13(2)23-14(3)29-20/h4-10H,11H2,1-3H3,(H,24,26)
• InChIKey: OTJWNZPVEGNTKI-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?

The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 16519652) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4sc(C)nc4C)cc3)sc2c1.

What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?

The InChIKey is OTJWNZPVEGNTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-12-4-9-17-18(10-12)30-21(25-17)15-5-7-16(8-6-15)24-19(26)11-28-22(27)20-13(2)23-14(3)29-20/h4-10H,11H2,1-3H3,(H,24,26).

What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 437.55 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16519652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).