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

C21H17N3OS2 — CID 136699306

IUPAC4-hydroxy-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
SMILESC[C@@H](c1ccccc1)n1c(O)c(C=C2C=NN=C2c2ccccc2)sc1=S
InChIInChI=1S/C21H17N3OS2/c1-14(15-8-4-2-5-9-15)24-20(25)18(27-21(24)26)12-17-13-22-23-19(17)16-10-6-3-7-11-16/h2-14,25H,1H3/t14-/m0/s1
InChIKeyIZUZWPDNMYRDCY-AWEZNQCLSA-N
MW391.52 g/mol
LogP5.47
Rot. Bonds4

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

4-hydroxy-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione (PubChem CID 136699306) has the molecular formula C21H17N3OS2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 4-hydroxy-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
PubChem CID136699306
Molecular FormulaC21H17N3OS2
Molecular Weight391.52 g/mol
Exact Mass391.08
IUPAC Name4-hydroxy-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
SMILESC[C@@H](c1ccccc1)n1c(O)c(C=C2C=NN=C2c2ccccc2)sc1=S
InChIInChI=1S/C21H17N3OS2/c1-14(15-8-4-2-5-9-15)24-20(25)18(27-21(24)26)12-17-13-22-23-19(17)16-10-6-3-7-11-16/h2-14,25H,1H3/t14-/m0/s1
InChIKeyIZUZWPDNMYRDCY-AWEZNQCLSA-N
XLogP5.47
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 55.47
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-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione (CID 136699306) is 4-hydroxy-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione is C[C@@H](c1ccccc1)n1c(O)c(C=C2C=NN=C2c2ccccc2)sc1=S.
What is the InChIKey of 4-hydroxy-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione?
The InChIKey is IZUZWPDNMYRDCY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17N3OS2/c1-14(15-8-4-2-5-9-15)24-20(25)18(27-21(24)26)12-17-13-22-23-19(17)16-10-6-3-7-11-16/h2-14,25H,1H3/t14-/m0/s1.
What are the key properties of 4-hydroxy-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione?
4-hydroxy-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione has a molecular weight of 391.52 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 136699306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).