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

C21H19N5O3S — CID 135501775

IUPAC(2Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1c(N2C(=O)CS/C2=N\N=C\c2ccccc2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H19N5O3S/c1-14-19(20(29)26(24(14)2)16-9-4-3-5-10-16)25-18(28)13-30-21(25)23-22-12-15-8-6-7-11-17(15)27/h3-12,27H,13H2,1-2H3/b22-12+,23-21-
InChIKeyYOINCUXWDDCQCR-FNUFSRGGSA-N
MW421.48 g/mol
LogP2.66
Rot. Bonds4

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

(2Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135501775) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is (2Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135501775
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name(2Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1c(N2C(=O)CS/C2=N\N=C\c2ccccc2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H19N5O3S/c1-14-19(20(29)26(24(14)2)16-9-4-3-5-10-16)25-18(28)13-30-21(25)23-22-12-15-8-6-7-11-17(15)27/h3-12,27H,13H2,1-2H3/b22-12+,23-21-
InChIKeyYOINCUXWDDCQCR-FNUFSRGGSA-N
XLogP2.66
TPSA92.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135501775) is (2Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is Cc1c(N2C(=O)CS/C2=N\N=C\c2ccccc2O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (2Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is YOINCUXWDDCQCR-FNUFSRGGSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-14-19(20(29)26(24(14)2)16-9-4-3-5-10-16)25-18(28)13-30-21(25)23-22-12-15-8-6-7-11-17(15)27/h3-12,27H,13H2,1-2H3/b22-12+,23-21-.
What are the key properties of (2Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 421.48 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135501775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).