(5E)-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 7032803

IUPAC(5E)-5-(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(=C2\SC(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-OIKXUCPJSA-N
MW387.53 g/mol
LogP4.63
Rot. Bonds4

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

(5E)-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 7032803) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is (5E)-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 Name(5E)-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 CID7032803
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name(5E)-5-(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(=C2\SC(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-OIKXUCPJSA-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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Frequently Asked Questions

What is the IUPAC name of (5E)-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 (5E)-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 7032803) is (5E)-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 (5E)-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 (5E)-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(=C2\SC(C)=C(C)N2CC)S/C1=N/c1cccc(O)c1.
What is the InChIKey of (5E)-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-OIKXUCPJSA-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 (5E)-5-(3-ethyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
(5E)-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 (5E)-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 7032803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).