(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C22H20N4O2S — CID 137120482

IUPAC(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2\NC(=O)/C(=C\c3c(C)nn(-c4ccccc4)c3C)S2)cc1
InChIInChI=1S/C22H20N4O2S/c1-14-19(15(2)26(25-14)17-7-5-4-6-8-17)13-20-21(27)24-22(29-20)23-16-9-11-18(28-3)12-10-16/h4-13H,1-3H3,(H,23,24,27)/b20-13+
InChIKeyBEBDGOYVUSAZFQ-DEDYPNTBSA-N
MW404.50 g/mol
LogP4.39
Rot. Bonds4

About (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137120482) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137120482
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2\NC(=O)/C(=C\c3c(C)nn(-c4ccccc4)c3C)S2)cc1
InChIInChI=1S/C22H20N4O2S/c1-14-19(15(2)26(25-14)17-7-5-4-6-8-17)13-20-21(27)24-22(29-20)23-16-9-11-18(28-3)12-10-16/h4-13H,1-3H3,(H,23,24,27)/b20-13+
InChIKeyBEBDGOYVUSAZFQ-DEDYPNTBSA-N
XLogP4.39
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.39
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'}

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Related Compounds

(5Z)-2-(4-methoxyphenyl)imino-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137107602
(2Z)-5-[(4-methoxyphenyl)methylidene]-2-[[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137185738
[4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate
CID 137069755
5-[(2-bromophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135502880
(5E)-2-(4-chlorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782250
2-(4-hydroxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135447185
(5E)-2-(4-methoxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135766111
(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137118450
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135501918
5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135444377
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135868145
(5Z)-5-[(4-ethylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135563198

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137120482) is (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2\NC(=O)/C(=C\c3c(C)nn(-c4ccccc4)c3C)S2)cc1.
What is the InChIKey of (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is BEBDGOYVUSAZFQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-14-19(15(2)26(25-14)17-7-5-4-6-8-17)13-20-21(27)24-22(29-20)23-16-9-11-18(28-3)12-10-16/h4-13H,1-3H3,(H,23,24,27)/b20-13+.
What are the key properties of (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 404.50 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137120482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).