2-[3-[2-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

C28H23FN2O4S — CID 78132580

About 2-[3-[2-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

2-[3-[2-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 78132580) has the molecular formula C28H23FN2O4S and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[3-[2-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
• PubChem CID: 78132580
• Molecular Formula: C28H23FN2O4S
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.14
• IUPAC Name: 2-[3-[2-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
• SMILES: COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C=Cc1nc3ccccc3s1)CC2
• InChI: InChI=1S/C28H23FN2O4S/c1-35-24-9-6-17(15-28(33)34)14-20(24)18-7-8-22(29)19-12-13-31(16-21(18)19)27(32)11-10-26-30-23-4-2-3-5-25(23)36-26/h2-11,14H,12-13,15-16H2,1H3,(H,33,34)
• InChIKey: MVPDOCWYENWSDK-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?

The IUPAC name of 2-[3-[2-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 78132580) is 2-[3-[2-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

What is the SMILES notation for 2-[3-[2-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?

The canonical SMILES for 2-[3-[2-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C=Cc1nc3ccccc3s1)CC2.

What is the InChIKey of 2-[3-[2-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?

The InChIKey is MVPDOCWYENWSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O4S/c1-35-24-9-6-17(15-28(33)34)14-20(24)18-7-8-22(29)19-12-13-31(16-21(18)19)27(32)11-10-26-30-23-4-2-3-5-25(23)36-26/h2-11,14H,12-13,15-16H2,1H3,(H,33,34).

What are the key properties of 2-[3-[2-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?

2-[3-[2-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 502.57 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 78132580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).