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

C16H18N2O3S — CID 702106

IUPAC(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCOc1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1OC
InChIInChI=1S/C16H18N2O3S/c1-20-12-6-5-11(9-13(12)21-2)10-14-15(19)17-16(22-14)18-7-3-4-8-18/h5-6,9-10H,3-4,7-8H2,1-2H3/b14-10+
InChIKeyOYLRLTLKAKMCHY-GXDHUFHOSA-N
MW318.40 g/mol
LogP2.77
Rot. Bonds3

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

(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 702106) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID702106
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCOc1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1OC
InChIInChI=1S/C16H18N2O3S/c1-20-12-6-5-11(9-13(12)21-2)10-14-15(19)17-16(22-14)18-7-3-4-8-18/h5-6,9-10H,3-4,7-8H2,1-2H3/b14-10+
InChIKeyOYLRLTLKAKMCHY-GXDHUFHOSA-N
XLogP2.77
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxybenzylidene)-2-(4-methyl-1-piperazinyl)-1,3-thiazol-4(5H)-one
CID 1725351
(5Z)-5-(2,3-dimethoxybenzylidene)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4(5H)-one
CID 2172274
(Z)-2-amino-5-(3,4-dimethoxybenzylidene)thiazol-4(5H)-one
CID 137629467
(2E)-3-(3,4-dimethoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
CID 1537537
(Z)-5-(4-methoxybenzylidene)-2-(piperidin-1-yl)thiazol-4(5H)-one
CID 690363
5-(2,5-dimethoxybenzylidene)-2-(1-piperidinyl)-1,3-thiazol-4(5H)-one
CID 702119
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 2235987
5-(4-Allyloxy-benzylidene)-2-piperidin-1-yl-thiazol-4-one
CID 5761934
(5Z)-5-(3-ethoxy-4-hydroxybenzylidene)-2-(piperidin-1-yl)-1,3-thiazol-4(5H)-one
CID 917009
(5Z)-2-piperidin-1-yl-5-(3,4,5-trimethoxybenzylidene)-1,3-thiazol-4(5H)-one
CID 1498191
(2Z,5Z)-5-(3-ethoxy-4-hydroxybenzylidene)-3-ethyl-2-(ethylimino)thiazolidin-4-one
CID 2143065
(5Z)-5-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 137629131

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 702106) is (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is COc1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1OC.
What is the InChIKey of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is OYLRLTLKAKMCHY-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-20-12-6-5-11(9-13(12)21-2)10-14-15(19)17-16(22-14)18-7-3-4-8-18/h5-6,9-10H,3-4,7-8H2,1-2H3/b14-10+.
What are the key properties of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 318.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 702106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).