(4Z)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

C18H13N3O2S — CID 167819212

IUPAC(4Z)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)cc1/C=C1\N=C(c2cccs2)OC1=O
InChIInChI=1S/C18H13N3O2S/c1-12-13(11-21(20-12)14-6-3-2-4-7-14)10-15-18(22)23-17(19-15)16-8-5-9-24-16/h2-11H,1H3/b15-10-
InChIKeyYJKNTELYFNDPLL-GDNBJRDFSA-N
MW335.39 g/mol
LogP3.59
Rot. Bonds3

About (4Z)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

(4Z)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 167819212) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is (4Z)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID167819212
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name(4Z)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)cc1/C=C1\N=C(c2cccs2)OC1=O
InChIInChI=1S/C18H13N3O2S/c1-12-13(11-21(20-12)14-6-3-2-4-7-14)10-15-18(22)23-17(19-15)16-8-5-9-24-16/h2-11H,1H3/b15-10-
InChIKeyYJKNTELYFNDPLL-GDNBJRDFSA-N
XLogP3.59
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4Z)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 167819212) is (4Z)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is Cc1nn(-c2ccccc2)cc1/C=C1\N=C(c2cccs2)OC1=O.
What is the InChIKey of (4Z)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is YJKNTELYFNDPLL-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H13N3O2S/c1-12-13(11-21(20-12)14-6-3-2-4-7-14)10-15-18(22)23-17(19-15)16-8-5-9-24-16/h2-11H,1H3/b15-10-.
What are the key properties of (4Z)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
(4Z)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 335.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 167819212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).