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

C21H17N3O4S — CID 135925901

IUPAC4-[(E)-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESCOc1ccc(-c2csc(/N=C/c3c(O)[nH]c(=O)c4ccccc34)n2)cc1OC
InChIInChI=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)/b22-10+
InChIKeyYKUACOTUGKSCMN-LSHDLFTRSA-N
MW407.45 g/mol
LogP4.12
Rot. Bonds5

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

4-[(E)-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one (PubChem CID 135925901) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[(E)-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(E)-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
PubChem CID135925901
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name4-[(E)-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESCOc1ccc(-c2csc(/N=C/c3c(O)[nH]c(=O)c4ccccc34)n2)cc1OC
InChIInChI=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)/b22-10+
InChIKeyYKUACOTUGKSCMN-LSHDLFTRSA-N
XLogP4.12
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-[(E)-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one (CID 135925901) is 4-[(E)-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(E)-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(E)-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one is COc1ccc(-c2csc(/N=C/c3c(O)[nH]c(=O)c4ccccc34)n2)cc1OC.
What is the InChIKey of 4-[(E)-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The InChIKey is YKUACOTUGKSCMN-LSHDLFTRSA-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)/b22-10+.
What are the key properties of 4-[(E)-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
4-[(E)-[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-[(E)-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 135925901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).