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

C15H15BrN2OS — CID 3243424

IUPAC(5Z)-5-[1-(4-bromophenyl)ethylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESC/C(=C1/SC(N2CCCC2)=NC1=O)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2OS/c1-10(11-4-6-12(16)7-5-11)13-14(19)17-15(20-13)18-8-2-3-9-18/h4-7H,2-3,8-9H2,1H3/b13-10-
InChIKeyPKPWGSRONAQDSI-RAXLEYEMSA-N
MW351.27 g/mol
LogP3.91
Rot. Bonds1

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

(5Z)-5-[1-(4-bromophenyl)ethylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 3243424) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is (5Z)-5-[1-(4-bromophenyl)ethylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[1-(4-bromophenyl)ethylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID3243424
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name(5Z)-5-[1-(4-bromophenyl)ethylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESC/C(=C1/SC(N2CCCC2)=NC1=O)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2OS/c1-10(11-4-6-12(16)7-5-11)13-14(19)17-15(20-13)18-8-2-3-9-18/h4-7H,2-3,8-9H2,1H3/b13-10-
InChIKeyPKPWGSRONAQDSI-RAXLEYEMSA-N
XLogP3.91
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 53.91
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

5-benzylidene-2-(1-pyrrolidinyl)-1,3-thiazol-4(5H)-one
CID 692025
(5Z)-5-[(E)-3-phenylprop-2-enylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 694255
(5Z)-5-(4-bromobenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5H)-one
CID 1594503
Disubstituted aryl-Me ATX inhibitor 6
CID 72836857
5-(3-bromobenzylidene)-2-(1-pyrrolidinyl)-1,3-thiazol-4(5H)-one
CID 692468
5-(4-methylbenzylidene)-2-(1-pyrrolidinyl)-1,3-thiazol-4(5H)-one
CID 701653
5-(4-Bromo-benzylidene)-2-piperidin-1-yl-thiazol-4-one
CID 1100718
1-[2-[(4-Bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 5191194
(7E)-7-[(4-bromophenyl)methylidene]-3-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one
CID 127026459
Imidazo(2,1-b)thiazol-5(6H)-one, 2,3-dihydro-6-((4-bromophenyl)methylene)-
CID 6449140
Cambridge id 6077440
CID 1368971
(7E)-7-[(4-bromophenyl)methylidene]-2-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one
CID 127027665

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[1-(4-bromophenyl)ethylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[1-(4-bromophenyl)ethylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 3243424) is (5Z)-5-[1-(4-bromophenyl)ethylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[1-(4-bromophenyl)ethylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[1-(4-bromophenyl)ethylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is C/C(=C1/SC(N2CCCC2)=NC1=O)c1ccc(Br)cc1.
What is the InChIKey of (5Z)-5-[1-(4-bromophenyl)ethylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is PKPWGSRONAQDSI-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c1-10(11-4-6-12(16)7-5-11)13-14(19)17-15(20-13)18-8-2-3-9-18/h4-7H,2-3,8-9H2,1H3/b13-10-.
What are the key properties of (5Z)-5-[1-(4-bromophenyl)ethylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
(5Z)-5-[1-(4-bromophenyl)ethylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 351.27 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[1-(4-bromophenyl)ethylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 3243424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).