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

C16H15N3OS2 — CID 135518500

IUPAC4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3-propan-2-yl-1,3-thiazole-2-thione
SMILESCC(C)n1c(O)c(/C=C2\C=NN=C2c2ccccc2)sc1=S
InChIInChI=1S/C16H15N3OS2/c1-10(2)19-15(20)13(22-16(19)21)8-12-9-17-18-14(12)11-6-4-3-5-7-11/h3-10,20H,1-2H3/b12-8+
InChIKeyRHMZFKOVSDTORY-XYOKQWHBSA-N
MW329.45 g/mol
LogP4.44
Rot. Bonds3

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

4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3-propan-2-yl-1,3-thiazole-2-thione (PubChem CID 135518500) has the molecular formula C16H15N3OS2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3-propan-2-yl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3-propan-2-yl-1,3-thiazole-2-thione
PubChem CID135518500
Molecular FormulaC16H15N3OS2
Molecular Weight329.45 g/mol
Exact Mass329.07
IUPAC Name4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3-propan-2-yl-1,3-thiazole-2-thione
SMILESCC(C)n1c(O)c(/C=C2\C=NN=C2c2ccccc2)sc1=S
InChIInChI=1S/C16H15N3OS2/c1-10(2)19-15(20)13(22-16(19)21)8-12-9-17-18-14(12)11-6-4-3-5-7-11/h3-10,20H,1-2H3/b12-8+
InChIKeyRHMZFKOVSDTORY-XYOKQWHBSA-N
XLogP4.44
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 54.44
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 4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3-propan-2-yl-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3-propan-2-yl-1,3-thiazole-2-thione (CID 135518500) is 4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3-propan-2-yl-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3-propan-2-yl-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3-propan-2-yl-1,3-thiazole-2-thione is CC(C)n1c(O)c(/C=C2\C=NN=C2c2ccccc2)sc1=S.
What is the InChIKey of 4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3-propan-2-yl-1,3-thiazole-2-thione?
The InChIKey is RHMZFKOVSDTORY-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H15N3OS2/c1-10(2)19-15(20)13(22-16(19)21)8-12-9-17-18-14(12)11-6-4-3-5-7-11/h3-10,20H,1-2H3/b12-8+.
What are the key properties of 4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3-propan-2-yl-1,3-thiazole-2-thione?
4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3-propan-2-yl-1,3-thiazole-2-thione has a molecular weight of 329.45 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3-propan-2-yl-1,3-thiazole-2-thione is sourced from PubChem (CID 135518500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).