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

C14H14F3N3O4S2 — CID 172567998

IUPAC(4Z)-4-[[5-(4-methylsulfonylpiperazin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
SMILESCS(=O)(=O)N1CCN(c2ccc(/C=C3\C(=O)ON=C3C(F)(F)F)s2)CC1
InChIInChI=1S/C14H14F3N3O4S2/c1-26(22,23)20-6-4-19(5-7-20)11-3-2-9(25-11)8-10-12(14(15,16)17)18-24-13(10)21/h2-3,8H,4-7H2,1H3/b10-8-
InChIKeyBNLXJTHOWRWAML-NTMALXAHSA-N
MW409.41 g/mol
LogP1.69
Rot. Bonds3

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

(4Z)-4-[[5-(4-methylsulfonylpiperazin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one (PubChem CID 172567998) has the molecular formula C14H14F3N3O4S2 and a molecular weight of 409.41 g/mol. Its IUPAC name is (4Z)-4-[[5-(4-methylsulfonylpiperazin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[5-(4-methylsulfonylpiperazin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
PubChem CID172567998
Molecular FormulaC14H14F3N3O4S2
Molecular Weight409.41 g/mol
Exact Mass409.04
IUPAC Name(4Z)-4-[[5-(4-methylsulfonylpiperazin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
SMILESCS(=O)(=O)N1CCN(c2ccc(/C=C3\C(=O)ON=C3C(F)(F)F)s2)CC1
InChIInChI=1S/C14H14F3N3O4S2/c1-26(22,23)20-6-4-19(5-7-20)11-3-2-9(25-11)8-10-12(14(15,16)17)18-24-13(10)21/h2-3,8H,4-7H2,1H3/b10-8-
InChIKeyBNLXJTHOWRWAML-NTMALXAHSA-N
XLogP1.69
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze (4Z)-4-[[5-(4-methylsulfonylpiperazin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-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-[[5-(4-methylsulfonylpiperazin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[[5-(4-methylsulfonylpiperazin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one (CID 172567998) is (4Z)-4-[[5-(4-methylsulfonylpiperazin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[5-(4-methylsulfonylpiperazin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[5-(4-methylsulfonylpiperazin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one is CS(=O)(=O)N1CCN(c2ccc(/C=C3\C(=O)ON=C3C(F)(F)F)s2)CC1.
What is the InChIKey of (4Z)-4-[[5-(4-methylsulfonylpiperazin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The InChIKey is BNLXJTHOWRWAML-NTMALXAHSA-N. The full InChI is InChI=1S/C14H14F3N3O4S2/c1-26(22,23)20-6-4-19(5-7-20)11-3-2-9(25-11)8-10-12(14(15,16)17)18-24-13(10)21/h2-3,8H,4-7H2,1H3/b10-8-.
What are the key properties of (4Z)-4-[[5-(4-methylsulfonylpiperazin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
(4Z)-4-[[5-(4-methylsulfonylpiperazin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one has a molecular weight of 409.41 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(4-methylsulfonylpiperazin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one is sourced from PubChem (CID 172567998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).