[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C20H15FN2O3S2 — CID 22830673

About [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 22830673) has the molecular formula C20H15FN2O3S2 and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
• PubChem CID: 22830673
• Molecular Formula: C20H15FN2O3S2
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.05
• IUPAC Name: [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
• SMILES: Cc1ccc2nc(NC(=O)COC(=O)c3sc4cccc(F)c4c3C)sc2c1
• InChI: InChI=1S/C20H15FN2O3S2/c1-10-6-7-13-15(8-10)28-20(22-13)23-16(24)9-26-19(25)18-11(2)17-12(21)4-3-5-14(17)27-18/h3-8H,9H2,1-2H3,(H,22,23,24)
• InChIKey: BTCIVUWHGXHONT-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 22830673) is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1ccc2nc(NC(=O)COC(=O)c3sc4cccc(F)c4c3C)sc2c1.

What is the InChIKey of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?

The InChIKey is BTCIVUWHGXHONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3S2/c1-10-6-7-13-15(8-10)28-20(22-13)23-16(24)9-26-19(25)18-11(2)17-12(21)4-3-5-14(17)27-18/h3-8H,9H2,1-2H3,(H,22,23,24).

What are the key properties of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 22830673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).