(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-phenylphenyl)imino-1,3-thiazolidin-4-one

C22H16N2O3S — CID 135832967

IUPAC(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-phenylphenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(-c3ccccc3)cc2)S/C1=C/c1ccc(O)c(O)c1
InChIInChI=1S/C22H16N2O3S/c25-18-11-6-14(12-19(18)26)13-20-21(27)24-22(28-20)23-17-9-7-16(8-10-17)15-4-2-1-3-5-15/h1-13,25-26H,(H,23,24,27)/b20-13+
InChIKeySMFUZZBUGUKMOC-DEDYPNTBSA-N
MW388.45 g/mol
LogP4.66
Rot. Bonds3

About (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-phenylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-phenylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135832967) has the molecular formula C22H16N2O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-phenylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-phenylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135832967
Molecular FormulaC22H16N2O3S
Molecular Weight388.45 g/mol
Exact Mass388.09
IUPAC Name(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-phenylphenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(-c3ccccc3)cc2)S/C1=C/c1ccc(O)c(O)c1
InChIInChI=1S/C22H16N2O3S/c25-18-11-6-14(12-19(18)26)13-20-21(27)24-22(28-20)23-17-9-7-16(8-10-17)15-4-2-1-3-5-15/h1-13,25-26H,(H,23,24,27)/b20-13+
InChIKeySMFUZZBUGUKMOC-DEDYPNTBSA-N
XLogP4.66
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-5-[(3,4-dihydroxyphenyl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135766073
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135539318
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135475747
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135766067
5-[(4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135452040
5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135486713
5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135482537
5-[(3,4-dihydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135486728
4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135827851
3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135723087
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-ethylimino-1,3-thiazolidin-4-one
CID 137166283
2-hydroxy-5-[[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948482

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-phenylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-phenylphenyl)imino-1,3-thiazolidin-4-one (CID 135832967) is (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-phenylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-phenylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-phenylphenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(-c3ccccc3)cc2)S/C1=C/c1ccc(O)c(O)c1.
What is the InChIKey of (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-phenylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is SMFUZZBUGUKMOC-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H16N2O3S/c25-18-11-6-14(12-19(18)26)13-20-21(27)24-22(28-20)23-17-9-7-16(8-10-17)15-4-2-1-3-5-15/h1-13,25-26H,(H,23,24,27)/b20-13+.
What are the key properties of (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-phenylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-phenylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 388.45 g/mol, XLogP of 4.66, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-phenylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135832967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).