(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one

C21H20N2O3S — CID 2041313

IUPAC(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc(/C=C2\SC(N3CCc4ccccc4C3)=NC2=O)cc1OC
InChIInChI=1S/C21H20N2O3S/c1-25-17-8-7-14(11-18(17)26-2)12-19-20(24)22-21(27-19)23-10-9-15-5-3-4-6-16(15)13-23/h3-8,11-12H,9-10,13H2,1-2H3/b19-12-
InChIKeyFGUCSSWHLIZSDL-UNOMPAQXSA-N
MW380.47 g/mol
LogP3.73
Rot. Bonds3

About (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one

(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 2041313) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID2041313
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc(/C=C2\SC(N3CCc4ccccc4C3)=NC2=O)cc1OC
InChIInChI=1S/C21H20N2O3S/c1-25-17-8-7-14(11-18(17)26-2)12-19-20(24)22-21(27-19)23-10-9-15-5-3-4-6-16(15)13-23/h3-8,11-12H,9-10,13H2,1-2H3/b19-12-
InChIKeyFGUCSSWHLIZSDL-UNOMPAQXSA-N
XLogP3.73
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 4655312
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2037043
5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one
CID 1300226
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11582614
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 1259702
5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 3791120
2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 5172911
5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 67315400
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 17045321
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 18850674
(5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 21369741
2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid
CID 6533108

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 2041313) is (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1ccc(/C=C2\SC(N3CCc4ccccc4C3)=NC2=O)cc1OC.
What is the InChIKey of (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is FGUCSSWHLIZSDL-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-25-17-8-7-14(11-18(17)26-2)12-19-20(24)22-21(27-19)23-10-9-15-5-3-4-6-16(15)13-23/h3-8,11-12H,9-10,13H2,1-2H3/b19-12-.
What are the key properties of (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 380.47 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2041313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).