2-[[3-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-8-carbonyl]amino]acetic acid

C21H14ClN7O3S — CID 89142985

About 2-[[3-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-8-carbonyl]amino]acetic acid

2-[[3-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-8-carbonyl]amino]acetic acid (PubChem CID 89142985) has the molecular formula C21H14ClN7O3S and a molecular weight of 479.91 g/mol. Its IUPAC name is 2-[[3-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-8-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-8-carbonyl]amino]acetic acid
• PubChem CID: 89142985
• Molecular Formula: C21H14ClN7O3S
• Molecular Weight: 479.91 g/mol
• Exact Mass: 479.06
• IUPAC Name: 2-[[3-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-8-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)c1nccn2c(-c3ccc(Nc4nc5ccc(Cl)cc5s4)cc3)nnc12
• InChI: InChI=1S/C21H14ClN7O3S/c22-12-3-6-14-15(9-12)33-21(26-14)25-13-4-1-11(2-5-13)18-27-28-19-17(23-7-8-29(18)19)20(32)24-10-16(30)31/h1-9H,10H2,(H,24,32)(H,25,26)(H,30,31)
• InChIKey: NJDBAJRWDIXDDE-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 134.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.91
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-8-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[3-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-8-carbonyl]amino]acetic acid (CID 89142985) is 2-[[3-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-8-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[3-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-8-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[3-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-8-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1nccn2c(-c3ccc(Nc4nc5ccc(Cl)cc5s4)cc3)nnc12.

What is the InChIKey of 2-[[3-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-8-carbonyl]amino]acetic acid?

The InChIKey is NJDBAJRWDIXDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN7O3S/c22-12-3-6-14-15(9-12)33-21(26-14)25-13-4-1-11(2-5-13)18-27-28-19-17(23-7-8-29(18)19)20(32)24-10-16(30)31/h1-9H,10H2,(H,24,32)(H,25,26)(H,30,31).

What are the key properties of 2-[[3-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-8-carbonyl]amino]acetic acid?

2-[[3-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-8-carbonyl]amino]acetic acid has a molecular weight of 479.91 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyrazine-8-carbonyl]amino]acetic acid is sourced from PubChem (CID 89142985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).