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

C31H28N4O4S2 — CID 46836110

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-phenoxybutyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCCOc3ccccc3)s1)CC2
InChIInChI=1S/C31H28N4O4S2/c36-28(34-30-32-24-13-4-5-14-25(24)40-30)22-12-8-9-20-16-17-35(19-23(20)22)31-33-27(29(37)38)26(41-31)15-6-7-18-39-21-10-2-1-3-11-21/h1-5,8-14H,6-7,15-19H2,(H,37,38)(H,32,34,36)
InChIKeyFRUDYWIWTCLDFS-UHFFFAOYSA-N
MW584.72 g/mol
LogP6.67
Rot. Bonds10

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

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-phenoxybutyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 46836110) has the molecular formula C31H28N4O4S2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-phenoxybutyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-phenoxybutyl)-1,3-thiazole-4-carboxylic acid
PubChem CID46836110
Molecular FormulaC31H28N4O4S2
Molecular Weight584.72 g/mol
Exact Mass584.16
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-phenoxybutyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCCOc3ccccc3)s1)CC2
InChIInChI=1S/C31H28N4O4S2/c36-28(34-30-32-24-13-4-5-14-25(24)40-30)22-12-8-9-20-16-17-35(19-23(20)22)31-33-27(29(37)38)26(41-31)15-6-7-18-39-21-10-2-1-3-11-21/h1-5,8-14H,6-7,15-19H2,(H,37,38)(H,32,34,36)
InChIKeyFRUDYWIWTCLDFS-UHFFFAOYSA-N
XLogP6.67
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-phenoxybutyl)-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-(4-phenoxybutyl)-1,3-thiazole-4-carboxylic acid (CID 46836110) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-phenoxybutyl)-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-(4-phenoxybutyl)-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-(4-phenoxybutyl)-1,3-thiazole-4-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCCOc3ccccc3)s1)CC2.
What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-phenoxybutyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is FRUDYWIWTCLDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O4S2/c36-28(34-30-32-24-13-4-5-14-25(24)40-30)22-12-8-9-20-16-17-35(19-23(20)22)31-33-27(29(37)38)26(41-31)15-6-7-18-39-21-10-2-1-3-11-21/h1-5,8-14H,6-7,15-19H2,(H,37,38)(H,32,34,36).
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-phenoxybutyl)-1,3-thiazole-4-carboxylic acid?
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-phenoxybutyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 584.72 g/mol, XLogP of 6.67, 10 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-(4-phenoxybutyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 46836110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).