4-[[5-(1-oxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one

C14H11F5N2O3S2 — CID 172567864

IUPAC4-[[5-(1-oxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(C(F)(F)C(F)(F)F)C1=Cc1ccc(N2CCS(=O)CC2)s1
InChIInChI=1S/C14H11F5N2O3S2/c15-13(16,14(17,18)19)11-9(12(22)24-20-11)7-8-1-2-10(25-8)21-3-5-26(23)6-4-21/h1-2,7H,3-6H2
InChIKeyUMTAFTGISWOMSZ-UHFFFAOYSA-N
MW414.38 g/mol
LogP2.81
Rot. Bonds3

About 4-[[5-(1-oxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one

4-[[5-(1-oxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one (PubChem CID 172567864) has the molecular formula C14H11F5N2O3S2 and a molecular weight of 414.38 g/mol. Its IUPAC name is 4-[[5-(1-oxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[[5-(1-oxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one
PubChem CID172567864
Molecular FormulaC14H11F5N2O3S2
Molecular Weight414.38 g/mol
Exact Mass414.01
IUPAC Name4-[[5-(1-oxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(C(F)(F)C(F)(F)F)C1=Cc1ccc(N2CCS(=O)CC2)s1
InChIInChI=1S/C14H11F5N2O3S2/c15-13(16,14(17,18)19)11-9(12(22)24-20-11)7-8-1-2-10(25-8)21-3-5-26(23)6-4-21/h1-2,7H,3-6H2
InChIKeyUMTAFTGISWOMSZ-UHFFFAOYSA-N
XLogP2.81
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-[[5-(1-oxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-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 4-[[5-(1-oxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one?
The IUPAC name of 4-[[5-(1-oxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one (CID 172567864) is 4-[[5-(1-oxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one.
What is the SMILES notation for 4-[[5-(1-oxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one?
The canonical SMILES for 4-[[5-(1-oxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one is O=C1ON=C(C(F)(F)C(F)(F)F)C1=Cc1ccc(N2CCS(=O)CC2)s1.
What is the InChIKey of 4-[[5-(1-oxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one?
The InChIKey is UMTAFTGISWOMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5N2O3S2/c15-13(16,14(17,18)19)11-9(12(22)24-20-11)7-8-1-2-10(25-8)21-3-5-26(23)6-4-21/h1-2,7H,3-6H2.
What are the key properties of 4-[[5-(1-oxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one?
4-[[5-(1-oxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one has a molecular weight of 414.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1-oxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one is sourced from PubChem (CID 172567864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).