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

C21H28N2O2S — CID 17045284

IUPAC(5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCCCCCCCOc1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C21H28N2O2S/c1-2-3-4-5-8-15-25-18-11-9-17(10-12-18)16-19-20(24)22-21(26-19)23-13-6-7-14-23/h9-12,16H,2-8,13-15H2,1H3/b19-16+
InChIKeyDDTCFFJVBHZPNP-KNTRCKAVSA-N
MW372.53 g/mol
LogP5.10
Rot. Bonds8

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

(5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 17045284) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is (5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID17045284
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name(5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCCCCCCCOc1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C21H28N2O2S/c1-2-3-4-5-8-15-25-18-11-9-17(10-12-18)16-19-20(24)22-21(26-19)23-13-6-7-14-23/h9-12,16H,2-8,13-15H2,1H3/b19-16+
InChIKeyDDTCFFJVBHZPNP-KNTRCKAVSA-N
XLogP5.10
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.10
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(azepan-1-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 780915
(5E)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 27866466
5-[(4-butoxyphenyl)methylidene]-2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2905176
2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 4224801
(5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 676196
(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 707896
(5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
CID 930788
(5E)-5-[(4-ethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 693883
(5Z)-2-amino-5-[(4-butoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 19176660
(5Z)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 6249169
5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 4919664
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 5294434

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 17045284) is (5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is CCCCCCCOc1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1.
What is the InChIKey of (5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is DDTCFFJVBHZPNP-KNTRCKAVSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-2-3-4-5-8-15-25-18-11-9-17(10-12-18)16-19-20(24)22-21(26-19)23-13-6-7-14-23/h9-12,16H,2-8,13-15H2,1H3/b19-16+.
What are the key properties of (5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 372.53 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 17045284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).