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

C15H16N2O2S — CID 2884017

IUPAC5-[(3-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCOc1cccc(C=C2SC(N3CCCC3)=NC2=O)c1
InChIInChI=1S/C15H16N2O2S/c1-19-12-6-4-5-11(9-12)10-13-14(18)16-15(20-13)17-7-2-3-8-17/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyQYZPUFHRQWNBKM-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.76
Rot. Bonds2

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

5-[(3-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 2884017) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[(3-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID2884017
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name5-[(3-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCOc1cccc(C=C2SC(N3CCCC3)=NC2=O)c1
InChIInChI=1S/C15H16N2O2S/c1-19-12-6-4-5-11(9-12)10-13-14(18)16-15(20-13)17-7-2-3-8-17/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyQYZPUFHRQWNBKM-UHFFFAOYSA-N
XLogP2.76
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815087
(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
(5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 18850690
(5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 676196
2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2878325
(5Z)-2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 873483
5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 4554214
(5E)-2-(azepan-1-yl)-5-[(3-bromophenyl)methylidene]-1,3-thiazol-4-one
CID 1251386
(5Z)-5-[(3-fluorophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815060
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 700490
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 700488
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247653

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of 5-[(3-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 2884017) is 5-[(3-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[(3-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for 5-[(3-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is COc1cccc(C=C2SC(N3CCCC3)=NC2=O)c1.
What is the InChIKey of 5-[(3-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is QYZPUFHRQWNBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-19-12-6-4-5-11(9-12)10-13-14(18)16-15(20-13)17-7-2-3-8-17/h4-6,9-10H,2-3,7-8H2,1H3.
What are the key properties of 5-[(3-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
5-[(3-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 288.37 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 2884017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).