2-[5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C39H34N4O4S — CID 123929498

About 2-[5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123929498) has the molecular formula C39H34N4O4S and a molecular weight of 654.79 g/mol. Its IUPAC name is 2-[5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123929498
• Molecular Formula: C39H34N4O4S
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.23
• IUPAC Name: 2-[5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3cccc(-c4ccc5c(cnn5C)c4)c3)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C39H34N4O4S/c1-21-17-28-36(48-37(42-28)25-8-6-7-23(18-25)24-9-11-29-26(19-24)20-41-43(29)5)33(31(21)35(38(44)45)47-39(2,3)4)27-10-12-30-32-22(14-16-46-30)13-15-40-34(27)32/h6-13,15,17-20,35H,14,16H2,1-5H3,(H,44,45)
• InChIKey: AJZJQQQOGPFGMP-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123929498) is 2-[5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3cccc(-c4ccc5c(cnn5C)c4)c3)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is AJZJQQQOGPFGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N4O4S/c1-21-17-28-36(48-37(42-28)25-8-6-7-23(18-25)24-9-11-29-26(19-24)20-41-43(29)5)33(31(21)35(38(44)45)47-39(2,3)4)27-10-12-30-32-22(14-16-46-30)13-15-40-34(27)32/h6-13,15,17-20,35H,14,16H2,1-5H3,(H,44,45).

What are the key properties of 2-[5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 654.79 g/mol, XLogP of 8.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123929498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).