2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-oxopyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid

C28H19ClN4O3S — CID 134289916

About 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-oxopyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid

2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-oxopyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 134289916) has the molecular formula C28H19ClN4O3S and a molecular weight of 527.01 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-oxopyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-oxopyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
• PubChem CID: 134289916
• Molecular Formula: C28H19ClN4O3S
• Molecular Weight: 527.01 g/mol
• Exact Mass: 526.09
• IUPAC Name: 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-oxopyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
• SMILES: Cc1cc2nc(-c3ccnc(-n4ccn5cccc5c4=O)c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
• InChI: InChI=1S/C28H19ClN4O3S/c1-16-13-21-26(25(20(16)15-24(34)35)17-4-6-19(29)7-5-17)37-27(31-21)18-8-9-30-23(14-18)33-12-11-32-10-2-3-22(32)28(33)36/h2-14H,15H2,1H3,(H,34,35)
• InChIKey: VSIIPUFREFAZDG-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 89.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.01
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-oxopyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?

The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-oxopyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid (CID 134289916) is 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-oxopyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid.

What is the SMILES notation for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-oxopyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?

The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-oxopyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3ccnc(-n4ccn5cccc5c4=O)c3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O.

What is the InChIKey of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-oxopyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?

The InChIKey is VSIIPUFREFAZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN4O3S/c1-16-13-21-26(25(20(16)15-24(34)35)17-4-6-19(29)7-5-17)37-27(31-21)18-8-9-30-23(14-18)33-12-11-32-10-2-3-22(32)28(33)36/h2-14H,15H2,1H3,(H,34,35).

What are the key properties of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-oxopyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?

2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-oxopyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 527.01 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-oxopyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 134289916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).