4-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one

C31H29N3O4S — CID 3291751

IUPAC4-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
SMILESCCC(C)c1ccc(-c2csc(N=Cc3c(O)n(-c4ccc(OC)c(OC)c4)c(=O)c4ccccc34)n2)cc1
InChIInChI=1S/C31H29N3O4S/c1-5-19(2)20-10-12-21(13-11-20)26-18-39-31(33-26)32-17-25-23-8-6-7-9-24(23)29(35)34(30(25)36)22-14-15-27(37-3)28(16-22)38-4/h6-19,36H,5H2,1-4H3
InChIKeyYDDCBSVVLXZVKA-UHFFFAOYSA-N
MW539.66 g/mol
LogP7.10
Rot. Bonds8

About 4-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one

4-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one (PubChem CID 3291751) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is 4-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name4-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
PubChem CID3291751
Molecular FormulaC31H29N3O4S
Molecular Weight539.66 g/mol
Exact Mass539.19
IUPAC Name4-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
SMILESCCC(C)c1ccc(-c2csc(N=Cc3c(O)n(-c4ccc(OC)c(OC)c4)c(=O)c4ccccc34)n2)cc1
InChIInChI=1S/C31H29N3O4S/c1-5-19(2)20-10-12-21(13-11-20)26-18-39-31(33-26)32-17-25-23-8-6-7-9-24(23)29(35)34(30(25)36)22-14-15-27(37-3)28(16-22)38-4/h6-19,36H,5H2,1-4H3
InChIKeyYDDCBSVVLXZVKA-UHFFFAOYSA-N
XLogP7.10
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one?
The IUPAC name of 4-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one (CID 3291751) is 4-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 4-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 4-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one is CCC(C)c1ccc(-c2csc(N=Cc3c(O)n(-c4ccc(OC)c(OC)c4)c(=O)c4ccccc34)n2)cc1.
What is the InChIKey of 4-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one?
The InChIKey is YDDCBSVVLXZVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S/c1-5-19(2)20-10-12-21(13-11-20)26-18-39-31(33-26)32-17-25-23-8-6-7-9-24(23)29(35)34(30(25)36)22-14-15-27(37-3)28(16-22)38-4/h6-19,36H,5H2,1-4H3.
What are the key properties of 4-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one?
4-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one has a molecular weight of 539.66 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 3291751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).