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

C14H13ClN2OS — CID 694409

IUPAC(5E)-5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCC2)S/C1=C/c1cccc(Cl)c1
InChIInChI=1S/C14H13ClN2OS/c15-11-5-3-4-10(8-11)9-12-13(18)16-14(19-12)17-6-1-2-7-17/h3-5,8-9H,1-2,6-7H2/b12-9+
InChIKeyZYEMLTQKVCSTPT-FMIVXFBMSA-N
MW292.79 g/mol
LogP3.41
Rot. Bonds1

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

(5E)-5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 694409) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is (5E)-5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID694409
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name(5E)-5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCC2)S/C1=C/c1cccc(Cl)c1
InChIInChI=1S/C14H13ClN2OS/c15-11-5-3-4-10(8-11)9-12-13(18)16-14(19-12)17-6-1-2-7-17/h3-5,8-9H,1-2,6-7H2/b12-9+
InChIKeyZYEMLTQKVCSTPT-FMIVXFBMSA-N
XLogP3.41
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 53.41
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
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CID 1933974
(5Z)-5-[(E)-3-phenylprop-2-enylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 694255
(5Z)-5-[(4-chlorophenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 2410243
Disubstituted aryl-Me ATX inhibitor 4
CID 72836856
5-(4-chlorobenzylidene)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6(5H)-one
CID 1235692
(2Z)-2-[(4-chlorophenyl)methylidene]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 6289697
5-(2,3-Dichlorobenzylidene)-3-methyl-2-(methylimino)-1,3-thiazolidin-4-one
CID 1780111
3-Allyl-2-[(Z)-allylimino]-5-[1-(4-chloro-phenyl)-meth-(Z)-ylidene]-thiazolidin-4-one
CID 1880481
5-(4-Chloro-benzylidene)-2-piperidin-1-yl-thiazol-4-one
CID 676190
(2E)-3-(3-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide
CID 6075603
5-(4-methylbenzylidene)-2-(1-pyrrolidinyl)-1,3-thiazol-4(5H)-one
CID 701653

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 694409) is (5E)-5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is O=C1N=C(N2CCCC2)S/C1=C/c1cccc(Cl)c1.
What is the InChIKey of (5E)-5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is ZYEMLTQKVCSTPT-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c15-11-5-3-4-10(8-11)9-12-13(18)16-14(19-12)17-6-1-2-7-17/h3-5,8-9H,1-2,6-7H2/b12-9+.
What are the key properties of (5E)-5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 292.79 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 694409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).