5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-3H-1,3-thiazol-2-one

C13H9N3OS2 — CID 135405713

IUPAC5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(S)c(C=C2C=NN=C2c2ccccc2)s1
InChIInChI=1S/C13H9N3OS2/c17-13-15-12(18)10(19-13)6-9-7-14-16-11(9)8-4-2-1-3-5-8/h1-7,18H,(H,15,17)
InChIKeyGDEDUNPRLUHLOX-UHFFFAOYSA-N
MW287.37 g/mol
LogP2.60
Rot. Bonds2

About 5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-3H-1,3-thiazol-2-one

5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-3H-1,3-thiazol-2-one (PubChem CID 135405713) has the molecular formula C13H9N3OS2 and a molecular weight of 287.37 g/mol. Its IUPAC name is 5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-3H-1,3-thiazol-2-one
PubChem CID135405713
Molecular FormulaC13H9N3OS2
Molecular Weight287.37 g/mol
Exact Mass287.02
IUPAC Name5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(S)c(C=C2C=NN=C2c2ccccc2)s1
InChIInChI=1S/C13H9N3OS2/c17-13-15-12(18)10(19-13)6-9-7-14-16-11(9)8-4-2-1-3-5-8/h1-7,18H,(H,15,17)
InChIKeyGDEDUNPRLUHLOX-UHFFFAOYSA-N
XLogP2.60
TPSA57.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-3H-1,3-thiazol-2-one (CID 135405713) is 5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-3H-1,3-thiazol-2-one is O=c1[nH]c(S)c(C=C2C=NN=C2c2ccccc2)s1.
What is the InChIKey of 5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-3H-1,3-thiazol-2-one?
The InChIKey is GDEDUNPRLUHLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3OS2/c17-13-15-12(18)10(19-13)6-9-7-14-16-11(9)8-4-2-1-3-5-8/h1-7,18H,(H,15,17).
What are the key properties of 5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-3H-1,3-thiazol-2-one?
5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-3H-1,3-thiazol-2-one has a molecular weight of 287.37 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-3H-1,3-thiazol-2-one is sourced from PubChem (CID 135405713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).