[2-hydroxy-4-[(Z)-[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate

C20H18N2O4S — CID 143880957

IUPAC[2-hydroxy-4-[(Z)-[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2\S/C(=N/c3ccc(C)cc3)N(C)C2=O)cc1O
InChIInChI=1S/C20H18N2O4S/c1-12-4-7-15(8-5-12)21-20-22(3)19(25)18(27-20)11-14-6-9-17(16(24)10-14)26-13(2)23/h4-11,24H,1-3H3/b18-11-,21-20+
InChIKeyNMYMZIZFZXWCFX-HVEIJDALSA-N
MW382.44 g/mol
LogP3.86
Rot. Bonds3

About [2-hydroxy-4-[(Z)-[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate

[2-hydroxy-4-[(Z)-[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate (PubChem CID 143880957) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is [2-hydroxy-4-[(Z)-[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-hydroxy-4-[(Z)-[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
PubChem CID143880957
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name[2-hydroxy-4-[(Z)-[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2\S/C(=N/c3ccc(C)cc3)N(C)C2=O)cc1O
InChIInChI=1S/C20H18N2O4S/c1-12-4-7-15(8-5-12)21-20-22(3)19(25)18(27-20)11-14-6-9-17(16(24)10-14)26-13(2)23/h4-11,24H,1-3H3/b18-11-,21-20+
InChIKeyNMYMZIZFZXWCFX-HVEIJDALSA-N
XLogP3.86
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 8990796
(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 8990801
(5E)-2-(4-fluorophenyl)imino-3-methyl-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485861
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 1232044
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 3661389
4-[[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1229027
4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6975028
ethyl 4-[[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3841526
5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 1233189
2-hydroxy-4-[[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27432969
(5Z)-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 155552606
5-[(3-methoxy-4-methylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1229073

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-[(Z)-[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2-hydroxy-4-[(Z)-[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate (CID 143880957) is [2-hydroxy-4-[(Z)-[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-hydroxy-4-[(Z)-[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-hydroxy-4-[(Z)-[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C2\S/C(=N/c3ccc(C)cc3)N(C)C2=O)cc1O.
What is the InChIKey of [2-hydroxy-4-[(Z)-[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The InChIKey is NMYMZIZFZXWCFX-HVEIJDALSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-12-4-7-15(8-5-12)21-20-22(3)19(25)18(27-20)11-14-6-9-17(16(24)10-14)26-13(2)23/h4-11,24H,1-3H3/b18-11-,21-20+.
What are the key properties of [2-hydroxy-4-[(Z)-[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
[2-hydroxy-4-[(Z)-[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate has a molecular weight of 382.44 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-[(Z)-[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 143880957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).