(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

C14H12ClFN2OS — CID 701619

IUPAC(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCC2)S/C1=C\c1c(F)cccc1Cl
InChIInChI=1S/C14H12ClFN2OS/c15-10-4-3-5-11(16)9(10)8-12-13(19)17-14(20-12)18-6-1-2-7-18/h3-5,8H,1-2,6-7H2/b12-8-
InChIKeyMDGKBNTVPBGUCW-WQLSENKSSA-N
MW310.78 g/mol
LogP3.55
Rot. Bonds1

About (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 701619) has the molecular formula C14H12ClFN2OS and a molecular weight of 310.78 g/mol. Its IUPAC name is (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID701619
Molecular FormulaC14H12ClFN2OS
Molecular Weight310.78 g/mol
Exact Mass310.03
IUPAC Name(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCC2)S/C1=C\c1c(F)cccc1Cl
InChIInChI=1S/C14H12ClFN2OS/c15-10-4-3-5-11(16)9(10)8-12-13(19)17-14(20-12)18-6-1-2-7-18/h3-5,8H,1-2,6-7H2/b12-8-
InChIKeyMDGKBNTVPBGUCW-WQLSENKSSA-N
XLogP3.55
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 701619) is (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is O=C1N=C(N2CCCC2)S/C1=C\c1c(F)cccc1Cl.
What is the InChIKey of (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is MDGKBNTVPBGUCW-WQLSENKSSA-N. The full InChI is InChI=1S/C14H12ClFN2OS/c15-10-4-3-5-11(16)9(10)8-12-13(19)17-14(20-12)18-6-1-2-7-18/h3-5,8H,1-2,6-7H2/b12-8-.
What are the key properties of (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 310.78 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 701619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).