(5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one

C32H31N5O6S — CID 135704691

IUPAC(5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)N(/N=C/c3ccc(O)c(OCC)c3)C2=O)ccc1O
InChIInChI=1S/C32H31N5O6S/c1-5-42-26-16-21(12-14-24(26)38)18-28-30(40)36(33-19-22-13-15-25(39)27(17-22)43-6-2)32(44-28)34-29-20(3)35(4)37(31(29)41)23-10-8-7-9-11-23/h7-19,38-39H,5-6H2,1-4H3/b28-18-,33-19+,34-32-
InChIKeyCKMCGRCDFYQBOC-JYIKEZOHSA-N
MW613.70 g/mol
LogP5.33
Rot. Bonds9

About (5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one

(5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one (PubChem CID 135704691) has the molecular formula C32H31N5O6S and a molecular weight of 613.70 g/mol. Its IUPAC name is (5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
PubChem CID135704691
Molecular FormulaC32H31N5O6S
Molecular Weight613.70 g/mol
Exact Mass613.20
IUPAC Name(5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)N(/N=C/c3ccc(O)c(OCC)c3)C2=O)ccc1O
InChIInChI=1S/C32H31N5O6S/c1-5-42-26-16-21(12-14-24(26)38)18-28-30(40)36(33-19-22-13-15-25(39)27(17-22)43-6-2)32(44-28)34-29-20(3)35(4)37(31(29)41)23-10-8-7-9-11-23/h7-19,38-39H,5-6H2,1-4H3/b28-18-,33-19+,34-32-
InChIKeyCKMCGRCDFYQBOC-JYIKEZOHSA-N
XLogP5.33
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.70
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(4-methylphenyl)methylidene]-3-[(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one
CID 129438597
(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16636928
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135601190
2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136718484
(5E)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-ethylimino-1,3-thiazolidin-4-one
CID 28873410
(5E)-2-(2-chlorophenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9486213
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 27437604
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1364241
4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1275177
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 6392025
(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9484583
ethyl 4-[[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3841526

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one (CID 135704691) is (5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)N(/N=C/c3ccc(O)c(OCC)c3)C2=O)ccc1O.
What is the InChIKey of (5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one?
The InChIKey is CKMCGRCDFYQBOC-JYIKEZOHSA-N. The full InChI is InChI=1S/C32H31N5O6S/c1-5-42-26-16-21(12-14-24(26)38)18-28-30(40)36(33-19-22-13-15-25(39)27(17-22)43-6-2)32(44-28)34-29-20(3)35(4)37(31(29)41)23-10-8-7-9-11-23/h7-19,38-39H,5-6H2,1-4H3/b28-18-,33-19+,34-32-.
What are the key properties of (5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one?
(5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one has a molecular weight of 613.70 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135704691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).