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

C25H20N6O3S — CID 26011453

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

[(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate (PubChem CID 26011453) has the molecular formula C25H20N6O3S and a molecular weight of 484.54 g/mol. Its IUPAC name is [(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
• PubChem CID: 26011453
• Molecular Formula: C25H20N6O3S
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.13
• IUPAC Name: [(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)OC(=O)c4ccc(-n5cncn5)nc4)cc3)sc2c1
• InChI: InChI=1S/C25H20N6O3S/c1-15-3-9-20-21(11-15)35-24(30-20)17-4-7-19(8-5-17)29-23(32)16(2)34-25(33)18-6-10-22(27-12-18)31-14-26-13-28-31/h3-14,16H,1-2H3,(H,29,32)/t16-/m0/s1
• InChIKey: DOJAIJVFSFKFAV-INIZCTEOSA-N
• XLogP: 4.43
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate (CID 26011453) is [(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate.

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

The canonical SMILES for [(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate is Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)OC(=O)c4ccc(-n5cncn5)nc4)cc3)sc2c1.

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

The InChIKey is DOJAIJVFSFKFAV-INIZCTEOSA-N. The full InChI is InChI=1S/C25H20N6O3S/c1-15-3-9-20-21(11-15)35-24(30-20)17-4-7-19(8-5-17)29-23(32)16(2)34-25(33)18-6-10-22(27-12-18)31-14-26-13-28-31/h3-14,16H,1-2H3,(H,29,32)/t16-/m0/s1.

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

[(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate has a molecular weight of 484.54 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 26011453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).