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

C16H15N3O3S — CID 4893412

IUPAC5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-3-(1,3-thiazol-2-yl)imidazol-4-one
SMILESCOc1ccc(C=C2N=C(C)N(c3nccs3)C2=O)cc1OC
InChIInChI=1S/C16H15N3O3S/c1-10-18-12(15(20)19(10)16-17-6-7-23-16)8-11-4-5-13(21-2)14(9-11)22-3/h4-9H,1-3H3
InChIKeyTWFKMLPEIWXTOJ-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.97
Rot. Bonds4

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

5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-3-(1,3-thiazol-2-yl)imidazol-4-one (PubChem CID 4893412) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-3-(1,3-thiazol-2-yl)imidazol-4-one.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-3-(1,3-thiazol-2-yl)imidazol-4-one
PubChem CID4893412
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-3-(1,3-thiazol-2-yl)imidazol-4-one
SMILESCOc1ccc(C=C2N=C(C)N(c3nccs3)C2=O)cc1OC
InChIInChI=1S/C16H15N3O3S/c1-10-18-12(15(20)19(10)16-17-6-7-23-16)8-11-4-5-13(21-2)14(9-11)22-3/h4-9H,1-3H3
InChIKeyTWFKMLPEIWXTOJ-UHFFFAOYSA-N
XLogP2.97
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-3-(1,3-thiazol-2-yl)imidazol-4-one
CID 4859994
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(1,3-thiazol-2-yl)imidazol-4-one
CID 1273952
4-[4-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanenitrile
CID 171987733
(5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one
CID 45105619
(5E)-5-benzylidene-2-phenyl-3-(1,3-thiazol-2-yl)imidazol-4-one
CID 682030
(5Z)-5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one
CID 6447509
5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one
CID 3059590
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(3-methylphenyl)imidazol-4-one
CID 5348654
5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 1371884
3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 660560
4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid
CID 3681343
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 791217

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-3-(1,3-thiazol-2-yl)imidazol-4-one?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-3-(1,3-thiazol-2-yl)imidazol-4-one (CID 4893412) is 5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-3-(1,3-thiazol-2-yl)imidazol-4-one.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-3-(1,3-thiazol-2-yl)imidazol-4-one?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-3-(1,3-thiazol-2-yl)imidazol-4-one is COc1ccc(C=C2N=C(C)N(c3nccs3)C2=O)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-3-(1,3-thiazol-2-yl)imidazol-4-one?
The InChIKey is TWFKMLPEIWXTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-10-18-12(15(20)19(10)16-17-6-7-23-16)8-11-4-5-13(21-2)14(9-11)22-3/h4-9H,1-3H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-3-(1,3-thiazol-2-yl)imidazol-4-one?
5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-3-(1,3-thiazol-2-yl)imidazol-4-one has a molecular weight of 329.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-3-(1,3-thiazol-2-yl)imidazol-4-one is sourced from PubChem (CID 4893412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).