2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-isoquinolin-7-yloxypropyl)-1,3-thiazole-4-carboxylic acid

C33H27N5O4S2 — CID 46836645

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-isoquinolin-7-yloxypropyl)-1,3-thiazole-4-carboxylic acid

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-isoquinolin-7-yloxypropyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 46836645) has the molecular formula C33H27N5O4S2 and a molecular weight of 621.74 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-isoquinolin-7-yloxypropyl)-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-isoquinolin-7-yloxypropyl)-1,3-thiazole-4-carboxylic acid
• PubChem CID: 46836645
• Molecular Formula: C33H27N5O4S2
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.15
• IUPAC Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-isoquinolin-7-yloxypropyl)-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc4ccncc4c3)s1)CC2
• InChI: InChI=1S/C33H27N5O4S2/c39-30(37-32-35-26-7-1-2-8-27(26)43-32)24-6-3-5-21-13-15-38(19-25(21)24)33-36-29(31(40)41)28(44-33)9-4-16-42-23-11-10-20-12-14-34-18-22(20)17-23/h1-3,5-8,10-12,14,17-18H,4,9,13,15-16,19H2,(H,40,41)(H,35,37,39)
• InChIKey: NVLDKVYKTICJQD-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 117.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-isoquinolin-7-yloxypropyl)-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-isoquinolin-7-yloxypropyl)-1,3-thiazole-4-carboxylic acid (CID 46836645) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-isoquinolin-7-yloxypropyl)-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-isoquinolin-7-yloxypropyl)-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-isoquinolin-7-yloxypropyl)-1,3-thiazole-4-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc4ccncc4c3)s1)CC2.

What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-isoquinolin-7-yloxypropyl)-1,3-thiazole-4-carboxylic acid?

The InChIKey is NVLDKVYKTICJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O4S2/c39-30(37-32-35-26-7-1-2-8-27(26)43-32)24-6-3-5-21-13-15-38(19-25(21)24)33-36-29(31(40)41)28(44-33)9-4-16-42-23-11-10-20-12-14-34-18-22(20)17-23/h1-3,5-8,10-12,14,17-18H,4,9,13,15-16,19H2,(H,40,41)(H,35,37,39).

What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-isoquinolin-7-yloxypropyl)-1,3-thiazole-4-carboxylic acid?

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-isoquinolin-7-yloxypropyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 621.74 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-isoquinolin-7-yloxypropyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 46836645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).