[(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate

C22H18N2O4S — CID 7814267

About [(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate

[(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate (PubChem CID 7814267) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is [(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate
• PubChem CID: 7814267
• Molecular Formula: C22H18N2O4S
• Molecular Weight: 406.46 g/mol
• Exact Mass: 406.10
• IUPAC Name: [(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)OC(=O)c4ccco4)cc3)sc2c1
• InChI: InChI=1S/C22H18N2O4S/c1-13-5-10-17-19(12-13)29-21(24-17)15-6-8-16(9-7-15)23-20(25)14(2)28-22(26)18-4-3-11-27-18/h3-12,14H,1-2H3,(H,23,25)/t14-/m0/s1
• InChIKey: HBZLYQNECSHTEQ-AWEZNQCLSA-N
• XLogP: 5.05
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.46
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate?

The IUPAC name of [(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate (CID 7814267) is [(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate.

What is the SMILES notation for [(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate?

The canonical SMILES for [(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate is Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)OC(=O)c4ccco4)cc3)sc2c1.

What is the InChIKey of [(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate?

The InChIKey is HBZLYQNECSHTEQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-13-5-10-17-19(12-13)29-21(24-17)15-6-8-16(9-7-15)23-20(25)14(2)28-22(26)18-4-3-11-27-18/h3-12,14H,1-2H3,(H,23,25)/t14-/m0/s1.

What are the key properties of [(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate?

[(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate is sourced from PubChem (CID 7814267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).