5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one

C21H22N2O3S — CID 135402484

IUPAC5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cccc(C=C2S/C(=N/c3cccc(C)c3)NC2=O)c1OC(C)C
InChIInChI=1S/C21H22N2O3S/c1-13(2)26-19-15(8-6-10-17(19)25-4)12-18-20(24)23-21(27-18)22-16-9-5-7-14(3)11-16/h5-13H,1-4H3,(H,22,23,24)
InChIKeySEJIDYBYZULUSJ-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.68
Rot. Bonds5

About 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one

5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135402484) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135402484
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cccc(C=C2S/C(=N/c3cccc(C)c3)NC2=O)c1OC(C)C
InChIInChI=1S/C21H22N2O3S/c1-13(2)26-19-15(8-6-10-17(19)25-4)12-18-20(24)23-21(27-18)22-16-9-5-7-14(3)11-16/h5-13H,1-4H3,(H,22,23,24)
InChIKeySEJIDYBYZULUSJ-UHFFFAOYSA-N
XLogP4.68
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137051116
3-[[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 171989400
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135543215
2-(3-methylphenyl)imino-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486627
(5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946630
(5Z)-5-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135894797
2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135838584
(5Z)-5-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137069655
[2-methoxy-6-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137069702
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135535310
5-[[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 135948491
5-benzylidene-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135516156

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (CID 135402484) is 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is COc1cccc(C=C2S/C(=N/c3cccc(C)c3)NC2=O)c1OC(C)C.
What is the InChIKey of 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is SEJIDYBYZULUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13(2)26-19-15(8-6-10-17(19)25-4)12-18-20(24)23-21(27-18)22-16-9-5-7-14(3)11-16/h5-13H,1-4H3,(H,22,23,24).
What are the key properties of 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 382.49 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135402484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).