(5E)-5-[(4-bromophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

C14H13BrN2OS — CID 702099

IUPAC(5E)-5-[(4-bromophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCC2)S/C1=C/c1ccc(Br)cc1
InChIInChI=1S/C14H13BrN2OS/c15-11-5-3-10(4-6-11)9-12-13(18)16-14(19-12)17-7-1-2-8-17/h3-6,9H,1-2,7-8H2/b12-9+
InChIKeyASLABPXQUYOJLG-FMIVXFBMSA-N
MW337.24 g/mol
LogP3.52
Rot. Bonds1

About (5E)-5-[(4-bromophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

(5E)-5-[(4-bromophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 702099) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is (5E)-5-[(4-bromophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-bromophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID702099
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name(5E)-5-[(4-bromophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCC2)S/C1=C/c1ccc(Br)cc1
InChIInChI=1S/C14H13BrN2OS/c15-11-5-3-10(4-6-11)9-12-13(18)16-14(19-12)17-7-1-2-8-17/h3-6,9H,1-2,7-8H2/b12-9+
InChIKeyASLABPXQUYOJLG-FMIVXFBMSA-N
XLogP3.52
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.52
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 (5E)-5-[(4-bromophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(4-bromophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 702099) is (5E)-5-[(4-bromophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(4-bromophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(4-bromophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is O=C1N=C(N2CCCC2)S/C1=C/c1ccc(Br)cc1.
What is the InChIKey of (5E)-5-[(4-bromophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is ASLABPXQUYOJLG-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c15-11-5-3-10(4-6-11)9-12-13(18)16-14(19-12)17-7-1-2-8-17/h3-6,9H,1-2,7-8H2/b12-9+.
What are the key properties of (5E)-5-[(4-bromophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[(4-bromophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 337.24 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-bromophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 702099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).