5-(3-ethyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one

C19H21N3O2S2 — CID 4680759

IUPAC5-(3-ethyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=C2SC(C)=C(C)N2CC)S/C1=N/c1cccc(O)c1
InChIInChI=1S/C19H21N3O2S2/c1-5-10-22-17(24)16(18-21(6-2)12(3)13(4)25-18)26-19(22)20-14-8-7-9-15(23)11-14/h5,7-9,11,23H,1,6,10H2,2-4H3/b18-16?,20-19+
InChIKeyJKIYHVAPDQYVPS-KTUNAZLASA-N
MW387.53 g/mol
LogP4.63
Rot. Bonds4

About 5-(3-ethyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one

5-(3-ethyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 4680759) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 5-(3-ethyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(3-ethyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID4680759
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name5-(3-ethyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=C2SC(C)=C(C)N2CC)S/C1=N/c1cccc(O)c1
InChIInChI=1S/C19H21N3O2S2/c1-5-10-22-17(24)16(18-21(6-2)12(3)13(4)25-18)26-19(22)20-14-8-7-9-15(23)11-14/h5,7-9,11,23H,1,6,10H2,2-4H3/b18-16?,20-19+
InChIKeyJKIYHVAPDQYVPS-KTUNAZLASA-N
XLogP4.63
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxyphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3656326
(5Z)-5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27408695
5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 5182152
(5E)-3-ethyl-2-(3-hydroxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 99901954
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27435567
5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3740386
(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3093996
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27435548
2-[[(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]anthracene-9,10-dione
CID 3098333
(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3098321
(5Z)-3-ethyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 27436446
(5Z)-3-ethyl-2-(3-hydroxyphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 27436472

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of 5-(3-ethyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 4680759) is 5-(3-ethyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(3-ethyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(3-ethyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=C2SC(C)=C(C)N2CC)S/C1=N/c1cccc(O)c1.
What is the InChIKey of 5-(3-ethyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is JKIYHVAPDQYVPS-KTUNAZLASA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-5-10-22-17(24)16(18-21(6-2)12(3)13(4)25-18)26-19(22)20-14-8-7-9-15(23)11-14/h5,7-9,11,23H,1,6,10H2,2-4H3/b18-16?,20-19+.
What are the key properties of 5-(3-ethyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
5-(3-ethyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 387.53 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 4680759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).