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

C17H20N2OS — CID 754702

IUPAC(5Z)-5-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCC(C)c1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C17H20N2OS/c1-12(2)14-7-5-13(6-8-14)11-15-16(20)18-17(21-15)19-9-3-4-10-19/h5-8,11-12H,3-4,9-10H2,1-2H3/b15-11-
InChIKeyOXVDQYDHDVMVMK-PTNGSMBKSA-N
MW300.43 g/mol
LogP3.88
Rot. Bonds2

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

(5Z)-5-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 754702) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is (5Z)-5-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID754702
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name(5Z)-5-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCC(C)c1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C17H20N2OS/c1-12(2)14-7-5-13(6-8-14)11-15-16(20)18-17(21-15)19-9-3-4-10-19/h5-8,11-12H,3-4,9-10H2,1-2H3/b15-11-
InChIKeyOXVDQYDHDVMVMK-PTNGSMBKSA-N
XLogP3.88
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.88
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-(4-Methyl-benzylidene)-2-piperidin-1-yl-thiazol-4-one
CID 691921
(E)-5-(4-(tert-butyl)benzylidene)-2-(pyrrolidin-1-yl)thiazol-4(5H)-one
CID 695469
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
5-(4-ethylbenzylidene)-2-(1-pyrrolidinyl)-1,3-thiazol-4(5H)-one
CID 701606
(5Z)-5-(2-fluorobenzylidene)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4(5H)-one
CID 24761375
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-isopropylphenyl)acrylamide
CID 5416418
(5Z)-2-(morpholin-4-yl)-5-[4-(propan-2-yl)benzylidene]-1,3-thiazol-4(5H)-one
CID 687188
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-(4-ethylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanamide
CID 1349544
(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-(2-methylpropyl)phenyl]prop-2-enamide
CID 50910532
(Z)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 20831524
(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-(2-methylpropyl)phenyl]but-2-enamide
CID 50910537

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 754702) is (5Z)-5-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is CC(C)c1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is OXVDQYDHDVMVMK-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-12(2)14-7-5-13(6-8-14)11-15-16(20)18-17(21-15)19-9-3-4-10-19/h5-8,11-12H,3-4,9-10H2,1-2H3/b15-11-.
What are the key properties of (5Z)-5-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
(5Z)-5-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 300.43 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 754702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).