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

C37H31N7O4S2 — CID 46836649

IUPAC5-[3-[4-(2-aminobenzimidazol-1-yl)phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESNc1nc2ccccc2n1-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1
InChIInChI=1S/C37H31N7O4S2/c38-35-39-27-9-1-3-11-29(27)44(35)23-14-16-24(17-15-23)48-20-6-13-31-32(34(46)47)41-37(50-31)43-19-18-22-7-5-8-25(26(22)21-43)33(45)42-36-40-28-10-2-4-12-30(28)49-36/h1-5,7-12,14-17H,6,13,18-21H2,(H2,38,39)(H,46,47)(H,40,42,45)
InChIKeyXCOGAJWYZWNVFB-UHFFFAOYSA-N
MW701.83 g/mol
LogP7.20
Rot. Bonds10

About 5-[3-[4-(2-aminobenzimidazol-1-yl)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-(2-aminobenzimidazol-1-yl)phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 46836649) has the molecular formula C37H31N7O4S2 and a molecular weight of 701.83 g/mol. Its IUPAC name is 5-[3-[4-(2-aminobenzimidazol-1-yl)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 Name5-[3-[4-(2-aminobenzimidazol-1-yl)phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID46836649
Molecular FormulaC37H31N7O4S2
Molecular Weight701.83 g/mol
Exact Mass701.19
IUPAC Name5-[3-[4-(2-aminobenzimidazol-1-yl)phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESNc1nc2ccccc2n1-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1
InChIInChI=1S/C37H31N7O4S2/c38-35-39-27-9-1-3-11-29(27)44(35)23-14-16-24(17-15-23)48-20-6-13-31-32(34(46)47)41-37(50-31)43-19-18-22-7-5-8-25(26(22)21-43)33(45)42-36-40-28-10-2-4-12-30(28)49-36/h1-5,7-12,14-17H,6,13,18-21H2,(H2,38,39)(H,46,47)(H,40,42,45)
InChIKeyXCOGAJWYZWNVFB-UHFFFAOYSA-N
XLogP7.20
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2-aminobenzimidazol-1-yl)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-(2-aminobenzimidazol-1-yl)phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid (CID 46836649) is 5-[3-[4-(2-aminobenzimidazol-1-yl)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-(2-aminobenzimidazol-1-yl)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-(2-aminobenzimidazol-1-yl)phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid is Nc1nc2ccccc2n1-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1.
What is the InChIKey of 5-[3-[4-(2-aminobenzimidazol-1-yl)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 XCOGAJWYZWNVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N7O4S2/c38-35-39-27-9-1-3-11-29(27)44(35)23-14-16-24(17-15-23)48-20-6-13-31-32(34(46)47)41-37(50-31)43-19-18-22-7-5-8-25(26(22)21-43)33(45)42-36-40-28-10-2-4-12-30(28)49-36/h1-5,7-12,14-17H,6,13,18-21H2,(H2,38,39)(H,46,47)(H,40,42,45).
What are the key properties of 5-[3-[4-(2-aminobenzimidazol-1-yl)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-(2-aminobenzimidazol-1-yl)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 701.83 g/mol, XLogP of 7.20, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2-aminobenzimidazol-1-yl)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 46836649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).