2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H36ClN5O3S — CID 123885578

About 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123885578) has the molecular formula C33H36ClN5O3S and a molecular weight of 618.20 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123885578
• Molecular Formula: C33H36ClN5O3S
• Molecular Weight: 618.20 g/mol
• Exact Mass: 617.22
• IUPAC Name: 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3cnc4c(c3)c(N3CCN(C)CC3)cn4C)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H36ClN5O3S/c1-19-15-24-29(27(20-7-9-22(34)10-8-20)26(19)28(32(40)41)42-33(2,3)4)43-31(36-24)21-16-23-25(18-38(6)30(23)35-17-21)39-13-11-37(5)12-14-39/h7-10,15-18,28H,11-14H2,1-6H3,(H,40,41)
• InChIKey: FEZOHNUGZWBZOS-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.20
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123885578) is 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3cnc4c(c3)c(N3CCN(C)CC3)cn4C)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is FEZOHNUGZWBZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN5O3S/c1-19-15-24-29(27(20-7-9-22(34)10-8-20)26(19)28(32(40)41)42-33(2,3)4)43-31(36-24)21-16-23-25(18-38(6)30(23)35-17-21)39-13-11-37(5)12-14-39/h7-10,15-18,28H,11-14H2,1-6H3,(H,40,41).

What are the key properties of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 618.20 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123885578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).