6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxylic acid

C32H26N4O3S — CID 59447571

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(/C=C/Cc3ccccc3)c(C(=O)O)n1)CC2
InChIInChI=1S/C32H26N4O3S/c37-30(35-32-33-26-14-4-5-15-27(26)40-32)24-13-7-11-22-18-19-36(20-25(22)24)28-17-16-23(29(34-28)31(38)39)12-6-10-21-8-2-1-3-9-21/h1-9,11-17H,10,18-20H2,(H,38,39)(H,33,35,37)/b12-6+
InChIKeyVZUNWIPYYYSXBE-WUXMJOGZSA-N
MW546.65 g/mol
LogP6.46
Rot. Bonds7

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxylic acid (PubChem CID 59447571) has the molecular formula C32H26N4O3S and a molecular weight of 546.65 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxylic acid
PubChem CID59447571
Molecular FormulaC32H26N4O3S
Molecular Weight546.65 g/mol
Exact Mass546.17
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(/C=C/Cc3ccccc3)c(C(=O)O)n1)CC2
InChIInChI=1S/C32H26N4O3S/c37-30(35-32-33-26-14-4-5-15-27(26)40-32)24-13-7-11-22-18-19-36(20-25(22)24)28-17-16-23(29(34-28)31(38)39)12-6-10-21-8-2-1-3-9-21/h1-9,11-17H,10,18-20H2,(H,38,39)(H,33,35,37)/b12-6+
InChIKeyVZUNWIPYYYSXBE-WUXMJOGZSA-N
XLogP6.46
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxylic acid (CID 59447571) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(/C=C/Cc3ccccc3)c(C(=O)O)n1)CC2.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxylic acid?
The InChIKey is VZUNWIPYYYSXBE-WUXMJOGZSA-N. The full InChI is InChI=1S/C32H26N4O3S/c37-30(35-32-33-26-14-4-5-15-27(26)40-32)24-13-7-11-22-18-19-36(20-25(22)24)28-17-16-23(29(34-28)31(38)39)12-6-10-21-8-2-1-3-9-21/h1-9,11-17H,10,18-20H2,(H,38,39)(H,33,35,37)/b12-6+.
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxylic acid has a molecular weight of 546.65 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59447571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).