2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid

C36H29N7O4S2 — CID 88858095

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 88858095) has the molecular formula C36H29N7O4S2 and a molecular weight of 687.81 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 88858095
• Molecular Formula: C36H29N7O4S2
• Molecular Weight: 687.81 g/mol
• Exact Mass: 687.17
• IUPAC Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3cccc(-n4ncc5cccnc54)c3)s1)CC2
• InChI: InChI=1S/C36H29N7O4S2/c44-33(41-35-39-28-12-1-2-13-29(28)48-35)26-11-3-7-22-15-17-42(21-27(22)26)36-40-31(34(45)46)30(49-36)14-6-18-47-25-10-4-9-24(19-25)43-32-23(20-38-43)8-5-16-37-32/h1-5,7-13,16,19-20H,6,14-15,17-18,21H2,(H,45,46)(H,39,41,44)
• InChIKey: CZIXIPOGTFRISD-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 135.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.81
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid (CID 88858095) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3cccc(-n4ncc5cccnc54)c3)s1)CC2.

What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is CZIXIPOGTFRISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N7O4S2/c44-33(41-35-39-28-12-1-2-13-29(28)48-35)26-11-3-7-22-15-17-42(21-27(22)26)36-40-31(34(45)46)30(49-36)14-6-18-47-25-10-4-9-24(19-25)43-32-23(20-38-43)8-5-16-37-32/h1-5,7-13,16,19-20H,6,14-15,17-18,21H2,(H,45,46)(H,39,41,44).

What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 687.81 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 88858095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).