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

C33H30N6O4S2 — CID 149031316

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

5-[3-[4-(3-aminoprop-2-enylideneamino)phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 149031316) has the molecular formula C33H30N6O4S2 and a molecular weight of 638.78 g/mol. Its IUPAC name is 5-[3-[4-(3-aminoprop-2-enylideneamino)phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[4-(3-aminoprop-2-enylideneamino)phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 149031316
• Molecular Formula: C33H30N6O4S2
• Molecular Weight: 638.78 g/mol
• Exact Mass: 638.18
• IUPAC Name: 5-[3-[4-(3-aminoprop-2-enylideneamino)phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NC=C/C=N/c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1
• InChI: InChI=1S/C33H30N6O4S2/c34-16-5-17-35-22-11-13-23(14-12-22)43-19-4-10-28-29(31(41)42)37-33(45-28)39-18-15-21-6-3-7-24(25(21)20-39)30(40)38-32-36-26-8-1-2-9-27(26)44-32/h1-3,5-9,11-14,16-17H,4,10,15,18-20,34H2,(H,41,42)(H,36,38,40)/b16-5?,35-17+
• InChIKey: LGEDDTKWGRXLFU-JNJBWHRFSA-N
• XLogP: 6.45
• TPSA: 143.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.78
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[3-[4-(3-aminoprop-2-enylideneamino)phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid (CID 149031316) is 5-[3-[4-(3-aminoprop-2-enylideneamino)phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 5-[3-[4-(3-aminoprop-2-enylideneamino)phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid is NC=C/C=N/c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1.

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

The InChIKey is LGEDDTKWGRXLFU-JNJBWHRFSA-N. The full InChI is InChI=1S/C33H30N6O4S2/c34-16-5-17-35-22-11-13-23(14-12-22)43-19-4-10-28-29(31(41)42)37-33(45-28)39-18-15-21-6-3-7-24(25(21)20-39)30(40)38-32-36-26-8-1-2-9-27(26)44-32/h1-3,5-9,11-14,16-17H,4,10,15,18-20,34H2,(H,41,42)(H,36,38,40)/b16-5?,35-17+.

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

5-[3-[4-(3-aminoprop-2-enylideneamino)phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 638.78 g/mol, XLogP of 6.45, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(3-aminoprop-2-enylideneamino)phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 149031316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).