(5Z)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one

C15H13F3N2OS — CID 17045291

IUPAC(5Z)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCC2)S/C1=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C15H13F3N2OS/c16-15(17,18)11-6-2-1-5-10(11)9-12-13(21)19-14(22-12)20-7-3-4-8-20/h1-2,5-6,9H,3-4,7-8H2/b12-9-
InChIKeyXGMUCOIYERMATQ-XFXZXTDPSA-N
MW326.34 g/mol
LogP3.77
Rot. Bonds1

About (5Z)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one

(5Z)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 17045291) has the molecular formula C15H13F3N2OS and a molecular weight of 326.34 g/mol. Its IUPAC name is (5Z)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID17045291
Molecular FormulaC15H13F3N2OS
Molecular Weight326.34 g/mol
Exact Mass326.07
IUPAC Name(5Z)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCC2)S/C1=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C15H13F3N2OS/c16-15(17,18)11-6-2-1-5-10(11)9-12-13(21)19-14(22-12)20-7-3-4-8-20/h1-2,5-6,9H,3-4,7-8H2/b12-9-
InChIKeyXGMUCOIYERMATQ-XFXZXTDPSA-N
XLogP3.77
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one
CID 2878351
2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2878171
(5Z)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 70951027
(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 706516
2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3126404
5-[(2-fluorophenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
CID 71961752
(5Z)-5-[[3-[(Z)-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 30230258
5-[(4,5-difluoro-2-hydroxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 68637488
(5Z)-5-(furan-2-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one
CID 2055469
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one
CID 69016144
(5Z)-5-[(2,4-dimethylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815074
5-[(2-fluorophenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 4087189

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one (CID 17045291) is (5Z)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCCC2)S/C1=C\c1ccccc1C(F)(F)F.
What is the InChIKey of (5Z)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is XGMUCOIYERMATQ-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H13F3N2OS/c16-15(17,18)11-6-2-1-5-10(11)9-12-13(21)19-14(22-12)20-7-3-4-8-20/h1-2,5-6,9H,3-4,7-8H2/b12-9-.
What are the key properties of (5Z)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 326.34 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 17045291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).