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

C36H38N4O4S2 — CID 161001032

IUPAC2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)CCCc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Cc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1
InChIInChI=1S/C36H38N4O4S2/c1-39(2)19-6-8-24-14-16-26(17-15-24)44-21-7-13-32-34(35(42)43)38-36(46-32)40-20-18-25-9-5-10-27(28(25)23-40)30(41)22-33-37-29-11-3-4-12-31(29)45-33/h3-5,9-12,14-17H,6-8,13,18-23H2,1-2H3,(H,42,43)
InChIKeySKQKGSWIMOSDHT-UHFFFAOYSA-N
MW654.86 g/mol
LogP6.94
Rot. Bonds14

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

2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 161001032) has the molecular formula C36H38N4O4S2 and a molecular weight of 654.86 g/mol. Its IUPAC name is 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID161001032
Molecular FormulaC36H38N4O4S2
Molecular Weight654.86 g/mol
Exact Mass654.23
IUPAC Name2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)CCCc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Cc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1
InChIInChI=1S/C36H38N4O4S2/c1-39(2)19-6-8-24-14-16-26(17-15-24)44-21-7-13-32-34(35(42)43)38-36(46-32)40-20-18-25-9-5-10-27(28(25)23-40)30(41)22-33-37-29-11-3-4-12-31(29)45-33/h3-5,9-12,14-17H,6-8,13,18-23H2,1-2H3,(H,42,43)
InChIKeySKQKGSWIMOSDHT-UHFFFAOYSA-N
XLogP6.94
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 161001032) is 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CN(C)CCCc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Cc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1.
What is the InChIKey of 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SKQKGSWIMOSDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O4S2/c1-39(2)19-6-8-24-14-16-26(17-15-24)44-21-7-13-32-34(35(42)43)38-36(46-32)40-20-18-25-9-5-10-27(28(25)23-40)30(41)22-33-37-29-11-3-4-12-31(29)45-33/h3-5,9-12,14-17H,6-8,13,18-23H2,1-2H3,(H,42,43).
What are the key properties of 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 654.86 g/mol, XLogP of 6.94, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 161001032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).