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

C30H26N4O4S2 — CID 46836568

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

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 46836568) has the molecular formula C30H26N4O4S2 and a molecular weight of 570.70 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-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-phenoxypropyl)-1,3-thiazole-4-carboxylic acid
• PubChem CID: 46836568
• Molecular Formula: C30H26N4O4S2
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.14
• IUPAC Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccccc3)s1)CC2
• InChI: InChI=1S/C30H26N4O4S2/c35-27(33-29-31-23-12-4-5-13-24(23)39-29)21-11-6-8-19-15-16-34(18-22(19)21)30-32-26(28(36)37)25(40-30)14-7-17-38-20-9-2-1-3-10-20/h1-6,8-13H,7,14-18H2,(H,36,37)(H,31,33,35)
• InChIKey: GMBBUSJVBYODHI-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-phenoxypropyl)-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-phenoxypropyl)-1,3-thiazole-4-carboxylic acid (CID 46836568) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-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-phenoxypropyl)-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-phenoxypropyl)-1,3-thiazole-4-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccccc3)s1)CC2.

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

The InChIKey is GMBBUSJVBYODHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4S2/c35-27(33-29-31-23-12-4-5-13-24(23)39-29)21-11-6-8-19-15-16-34(18-22(19)21)30-32-26(28(36)37)25(40-30)14-7-17-38-20-9-2-1-3-10-20/h1-6,8-13H,7,14-18H2,(H,36,37)(H,31,33,35).

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

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 570.70 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-phenoxypropyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 46836568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).