4-[[3-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C22H22N4O2S — CID 1279727

IUPAC4-[[3-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=c2\scc(-c3ccccc3)n2CCO)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H22N4O2S/c1-16-20(21(28)26(24(16)2)18-11-7-4-8-12-18)23-22-25(13-14-27)19(15-29-22)17-9-5-3-6-10-17/h3-12,15,27H,13-14H2,1-2H3/b23-22-
InChIKeyBVOZAIMAEGGTCJ-FCQUAONHSA-N
MW406.51 g/mol
LogP3.24
Rot. Bonds5

About 4-[[3-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[3-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 1279727) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-[[3-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID1279727
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name4-[[3-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=c2\scc(-c3ccccc3)n2CCO)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H22N4O2S/c1-16-20(21(28)26(24(16)2)18-11-7-4-8-12-18)23-22-25(13-14-27)19(15-29-22)17-9-5-3-6-10-17/h3-12,15,27H,13-14H2,1-2H3/b23-22-
InChIKeyBVOZAIMAEGGTCJ-FCQUAONHSA-N
XLogP3.24
TPSA64.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 1279727) is 4-[[3-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=c2\scc(-c3ccccc3)n2CCO)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[3-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is BVOZAIMAEGGTCJ-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-16-20(21(28)26(24(16)2)18-11-7-4-8-12-18)23-22-25(13-14-27)19(15-29-22)17-9-5-3-6-10-17/h3-12,15,27H,13-14H2,1-2H3/b23-22-.
What are the key properties of 4-[[3-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[3-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 406.51 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1279727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).