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

C31H24N4O3S — CID 59447590

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-2-phenylethenyl]pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(/C=C/c3ccccc3)c(C(=O)O)n1)CC2
InChIInChI=1S/C31H24N4O3S/c36-29(34-31-32-25-11-4-5-12-26(25)39-31)23-10-6-9-21-17-18-35(19-24(21)23)27-16-15-22(28(33-27)30(37)38)14-13-20-7-2-1-3-8-20/h1-16H,17-19H2,(H,37,38)(H,32,34,36)/b14-13+
InChIKeyQHVWPVAAUXGCDC-BUHFOSPRSA-N
MW532.63 g/mol
LogP6.37
Rot. Bonds6

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-2-phenylethenyl]pyridine-2-carboxylic acid (PubChem CID 59447590) has the molecular formula C31H24N4O3S and a molecular weight of 532.63 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-2-phenylethenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-2-phenylethenyl]pyridine-2-carboxylic acid
PubChem CID59447590
Molecular FormulaC31H24N4O3S
Molecular Weight532.63 g/mol
Exact Mass532.16
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-2-phenylethenyl]pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(/C=C/c3ccccc3)c(C(=O)O)n1)CC2
InChIInChI=1S/C31H24N4O3S/c36-29(34-31-32-25-11-4-5-12-26(25)39-31)23-10-6-9-21-17-18-35(19-24(21)23)27-16-15-22(28(33-27)30(37)38)14-13-20-7-2-1-3-8-20/h1-16H,17-19H2,(H,37,38)(H,32,34,36)/b14-13+
InChIKeyQHVWPVAAUXGCDC-BUHFOSPRSA-N
XLogP6.37
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 56.37
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)-2-phenylethenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-2-phenylethenyl]pyridine-2-carboxylic acid (CID 59447590) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-2-phenylethenyl]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)-2-phenylethenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-2-phenylethenyl]pyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(/C=C/c3ccccc3)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)-2-phenylethenyl]pyridine-2-carboxylic acid?
The InChIKey is QHVWPVAAUXGCDC-BUHFOSPRSA-N. The full InChI is InChI=1S/C31H24N4O3S/c36-29(34-31-32-25-11-4-5-12-26(25)39-31)23-10-6-9-21-17-18-35(19-24(21)23)27-16-15-22(28(33-27)30(37)38)14-13-20-7-2-1-3-8-20/h1-16H,17-19H2,(H,37,38)(H,32,34,36)/b14-13+.
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-2-phenylethenyl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(E)-2-phenylethenyl]pyridine-2-carboxylic acid has a molecular weight of 532.63 g/mol, XLogP of 6.37, 6 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)-2-phenylethenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59447590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).