(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one

C24H26N2O4S — CID 43861421

IUPAC(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCC(Oc1ccccc1/C=C1\S/C(=N/c2ccc(C)cc2O)N(CC)C1=O)C(C)=O
InChIInChI=1S/C24H26N2O4S/c1-5-20(16(4)27)30-21-10-8-7-9-17(21)14-22-23(29)26(6-2)24(31-22)25-18-12-11-15(3)13-19(18)28/h7-14,20,28H,5-6H2,1-4H3/b22-14-,25-24+
InChIKeyBTMPEGZVTWFTBJ-FRODBLILSA-N
MW438.55 g/mol
LogP5.07
Rot. Bonds7

About (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 43861421) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID43861421
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCC(Oc1ccccc1/C=C1\S/C(=N/c2ccc(C)cc2O)N(CC)C1=O)C(C)=O
InChIInChI=1S/C24H26N2O4S/c1-5-20(16(4)27)30-21-10-8-7-9-17(21)14-22-23(29)26(6-2)24(31-22)25-18-12-11-15(3)13-19(18)28/h7-14,20,28H,5-6H2,1-4H3/b22-14-,25-24+
InChIKeyBTMPEGZVTWFTBJ-FRODBLILSA-N
XLogP5.07
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 27408622
4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 43861183
(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 27434731
(5E)-3-ethyl-2-(2-methylphenyl)imino-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486909
2-[2-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862865
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 27434778
(5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(2-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27433952
2-(2,5-dimethylphenyl)imino-3-ethyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4053188
(5E)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486097
2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861571
4-[[(5E)-3-ethyl-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126073390
(5E)-3-ethyl-2-(2-fluorophenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485732

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 43861421) is (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one is CCC(Oc1ccccc1/C=C1\S/C(=N/c2ccc(C)cc2O)N(CC)C1=O)C(C)=O.
What is the InChIKey of (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is BTMPEGZVTWFTBJ-FRODBLILSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-5-20(16(4)27)30-21-10-8-7-9-17(21)14-22-23(29)26(6-2)24(31-22)25-18-12-11-15(3)13-19(18)28/h7-14,20,28H,5-6H2,1-4H3/b22-14-,25-24+.
What are the key properties of (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 438.55 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 43861421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).