3-benzyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione

C20H15N3OS2 — CID 135490133

IUPAC3-benzyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
SMILESOc1c(/C=C2\C=NN=C2c2ccccc2)sc(=S)n1Cc1ccccc1
InChIInChI=1S/C20H15N3OS2/c24-19-17(26-20(25)23(19)13-14-7-3-1-4-8-14)11-16-12-21-22-18(16)15-9-5-2-6-10-15/h1-12,24H,13H2/b16-11+
InChIKeyVYJYJSPOTSDUKY-LFIBNONCSA-N
MW377.49 g/mol
LogP4.91
Rot. Bonds4

About 3-benzyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione

3-benzyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione (PubChem CID 135490133) has the molecular formula C20H15N3OS2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-benzyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-benzyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
PubChem CID135490133
Molecular FormulaC20H15N3OS2
Molecular Weight377.49 g/mol
Exact Mass377.07
IUPAC Name3-benzyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
SMILESOc1c(/C=C2\C=NN=C2c2ccccc2)sc(=S)n1Cc1ccccc1
InChIInChI=1S/C20H15N3OS2/c24-19-17(26-20(25)23(19)13-14-7-3-1-4-8-14)11-16-12-21-22-18(16)15-9-5-2-6-10-15/h1-12,24H,13H2/b16-11+
InChIKeyVYJYJSPOTSDUKY-LFIBNONCSA-N
XLogP4.91
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-benzyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione (CID 135490133) is 3-benzyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-benzyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-benzyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione is Oc1c(/C=C2\C=NN=C2c2ccccc2)sc(=S)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione?
The InChIKey is VYJYJSPOTSDUKY-LFIBNONCSA-N. The full InChI is InChI=1S/C20H15N3OS2/c24-19-17(26-20(25)23(19)13-14-7-3-1-4-8-14)11-16-12-21-22-18(16)15-9-5-2-6-10-15/h1-12,24H,13H2/b16-11+.
What are the key properties of 3-benzyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione?
3-benzyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione has a molecular weight of 377.49 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 135490133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).