2-(4-methoxyphenyl)imino-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one

C19H21N3O2S — CID 1233136

IUPAC2-(4-methoxyphenyl)imino-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2/SC(=Cc3cc(C)n(C)c3C)C(=O)N2C)cc1
InChIInChI=1S/C19H21N3O2S/c1-12-10-14(13(2)21(12)3)11-17-18(23)22(4)19(25-17)20-15-6-8-16(24-5)9-7-15/h6-11H,1-5H3/b17-11?,20-19+
InChIKeyNMZYIIFZQKCJMB-VKUJXCNMSA-N
MW355.46 g/mol
LogP3.88
Rot. Bonds3

About 2-(4-methoxyphenyl)imino-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one

2-(4-methoxyphenyl)imino-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 1233136) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)imino-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)imino-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID1233136
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name2-(4-methoxyphenyl)imino-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2/SC(=Cc3cc(C)n(C)c3C)C(=O)N2C)cc1
InChIInChI=1S/C19H21N3O2S/c1-12-10-14(13(2)21(12)3)11-17-18(23)22(4)19(25-17)20-15-6-8-16(24-5)9-7-15/h6-11H,1-5H3/b17-11?,20-19+
InChIKeyNMZYIIFZQKCJMB-VKUJXCNMSA-N
XLogP3.88
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
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

(5Z)-2-(4-methoxyphenyl)imino-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137107602
(5Z)-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 155552606
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 1233191
(5Z)-2-(4-methoxyphenyl)imino-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 1233181
2-(4-methoxyphenyl)imino-3-methyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 1233182
2-(4-methoxyphenyl)imino-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 73385393
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 1233058
5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 1233189
(5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 1233070
5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 3651052
4-[[(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
CID 177373826
(5Z)-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1340836

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)imino-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(4-methoxyphenyl)imino-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one (CID 1233136) is 2-(4-methoxyphenyl)imino-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)imino-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)imino-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(/N=C2/SC(=Cc3cc(C)n(C)c3C)C(=O)N2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)imino-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is NMZYIIFZQKCJMB-VKUJXCNMSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-12-10-14(13(2)21(12)3)11-17-18(23)22(4)19(25-17)20-15-6-8-16(24-5)9-7-15/h6-11H,1-5H3/b17-11?,20-19+.
What are the key properties of 2-(4-methoxyphenyl)imino-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
2-(4-methoxyphenyl)imino-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 355.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)imino-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 1233136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).