4-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one

C27H19F2N3O3S — CID 2544898

About 4-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one

4-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one (PubChem CID 2544898) has the molecular formula C27H19F2N3O3S and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 4-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
• PubChem CID: 2544898
• Molecular Formula: C27H19F2N3O3S
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.11
• IUPAC Name: 4-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
• SMILES: COc1ccc(Cn2c(O)c(C=Nc3nc(-c4ccc(F)c(F)c4)cs3)c3ccccc3c2=O)cc1
• InChI: InChI=1S/C27H19F2N3O3S/c1-35-18-9-6-16(7-10-18)14-32-25(33)20-5-3-2-4-19(20)21(26(32)34)13-30-27-31-24(15-36-27)17-8-11-22(28)23(29)12-17/h2-13,15,34H,14H2,1H3
• InChIKey: WPXAKHMBCJDZNZ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 76.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?

The IUPAC name of 4-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one (CID 2544898) is 4-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one.

What is the SMILES notation for 4-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?

The canonical SMILES for 4-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one is COc1ccc(Cn2c(O)c(C=Nc3nc(-c4ccc(F)c(F)c4)cs3)c3ccccc3c2=O)cc1.

What is the InChIKey of 4-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?

The InChIKey is WPXAKHMBCJDZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N3O3S/c1-35-18-9-6-16(7-10-18)14-32-25(33)20-5-3-2-4-19(20)21(26(32)34)13-30-27-31-24(15-36-27)17-8-11-22(28)23(29)12-17/h2-13,15,34H,14H2,1H3.

What are the key properties of 4-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?

4-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one has a molecular weight of 503.53 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one is sourced from PubChem (CID 2544898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).