5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one

C18H23N3O3S — CID 1300226

IUPAC5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCCN1CCN(C2=NC(=O)C(=Cc3ccc(OC)c(OC)c3)S2)CC1
InChIInChI=1S/C18H23N3O3S/c1-4-20-7-9-21(10-8-20)18-19-17(22)16(25-18)12-13-5-6-14(23-2)15(11-13)24-3/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyJXIANOOQEPDHNU-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.31
Rot. Bonds4

About 5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one

5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 1300226) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID1300226
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCCN1CCN(C2=NC(=O)C(=Cc3ccc(OC)c(OC)c3)S2)CC1
InChIInChI=1S/C18H23N3O3S/c1-4-20-7-9-21(10-8-20)18-19-17(22)16(25-18)12-13-5-6-14(23-2)15(11-13)24-3/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyJXIANOOQEPDHNU-UHFFFAOYSA-N
XLogP2.31
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(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-[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
(5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2185036
2-(4-ethylpiperazin-1-yl)-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-4-one
CID 3900496
2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 5172911
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one
CID 2185489
2-(4-benzylpiperazin-1-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3678894
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11582614
5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 3791120
(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2041313
5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 4919664

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one (CID 1300226) is 5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one is CCN1CCN(C2=NC(=O)C(=Cc3ccc(OC)c(OC)c3)S2)CC1.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is JXIANOOQEPDHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-4-20-7-9-21(10-8-20)18-19-17(22)16(25-18)12-13-5-6-14(23-2)15(11-13)24-3/h5-6,11-12H,4,7-10H2,1-3H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one?
5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 361.47 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 1300226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).