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

C18H23N3O4S — CID 1259702

IUPAC(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESCOc1ccc(/C=C2/SC(N3CCN(CCO)CC3)=NC2=O)cc1OC
InChIInChI=1S/C18H23N3O4S/c1-24-14-4-3-13(11-15(14)25-2)12-16-17(23)19-18(26-16)21-7-5-20(6-8-21)9-10-22/h3-4,11-12,22H,5-10H2,1-2H3/b16-12+
InChIKeyJBDDNLSOIATSFA-FOWTUZBSSA-N
MW377.47 g/mol
LogP1.28
Rot. Bonds5

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

(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 1259702) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
PubChem CID1259702
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESCOc1ccc(/C=C2/SC(N3CCN(CCO)CC3)=NC2=O)cc1OC
InChIInChI=1S/C18H23N3O4S/c1-24-14-4-3-13(11-15(14)25-2)12-16-17(23)19-18(26-16)21-7-5-20(6-8-21)9-10-22/h3-4,11-12,22H,5-10H2,1-2H3/b16-12+
InChIKeyJBDDNLSOIATSFA-FOWTUZBSSA-N
XLogP1.28
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethylpiperazin-1-yl)-1,3-thiazol-4-one
CID 1300226
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 17045388
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
2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 5172911
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11582614
2-(4-benzylpiperazin-1-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3678894
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
CID 69011437
2-[2-methoxy-4-[(E)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]acetic acid
CID 6533108
(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2041313
5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 3791120
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 18850674

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 1259702) is (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one is COc1ccc(/C=C2/SC(N3CCN(CCO)CC3)=NC2=O)cc1OC.
What is the InChIKey of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one?
The InChIKey is JBDDNLSOIATSFA-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-24-14-4-3-13(11-15(14)25-2)12-16-17(23)19-18(26-16)21-7-5-20(6-8-21)9-10-22/h3-4,11-12,22H,5-10H2,1-2H3/b16-12+.
What are the key properties of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one?
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 377.47 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 1259702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).