4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one

C21H17N3O4S — CID 136748799

About 4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one

4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one (PubChem CID 136748799) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
• PubChem CID: 136748799
• Molecular Formula: C21H17N3O4S
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.09
• IUPAC Name: 4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
• SMILES: COc1ccc(-c2csc(N=Cc3c(O)[nH]c(=O)c4ccccc34)n2)cc1OC
• InChI: InChI=1S/C21H17N3O4S/c1-27-17-8-7-12(9-18(17)28-2)16-11-29-21(23-16)22-10-15-13-5-3-4-6-14(13)19(25)24-20(15)26/h3-11H,1-2H3,(H2,24,25,26)
• InChIKey: YKUACOTUGKSCMN-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 96.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
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-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?

The IUPAC name of 4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one (CID 136748799) is 4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one.

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

The canonical SMILES for 4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one is COc1ccc(-c2csc(N=Cc3c(O)[nH]c(=O)c4ccccc34)n2)cc1OC.

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

The InChIKey is YKUACOTUGKSCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-27-17-8-7-12(9-18(17)28-2)16-11-29-21(23-16)22-10-15-13-5-3-4-6-14(13)19(25)24-20(15)26/h3-11H,1-2H3,(H2,24,25,26).

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

4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one has a molecular weight of 407.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 136748799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).