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

C20H23N3O3S — CID 135444377

IUPAC5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOCCn1c(C)cc(C=C2S/C(=N/c3ccc(OC)cc3)NC2=O)c1C
InChIInChI=1S/C20H23N3O3S/c1-13-11-15(14(2)23(13)9-10-25-3)12-18-19(24)22-20(27-18)21-16-5-7-17(26-4)8-6-16/h5-8,11-12H,9-10H2,1-4H3,(H,21,22,24)
InChIKeyPCPKPWOGEYJIAQ-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.65
Rot. Bonds6

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

5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135444377) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135444377
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOCCn1c(C)cc(C=C2S/C(=N/c3ccc(OC)cc3)NC2=O)c1C
InChIInChI=1S/C20H23N3O3S/c1-13-11-15(14(2)23(13)9-10-25-3)12-18-19(24)22-20(27-18)21-16-5-7-17(26-4)8-6-16/h5-8,11-12H,9-10H2,1-4H3,(H,21,22,24)
InChIKeyPCPKPWOGEYJIAQ-UHFFFAOYSA-N
XLogP3.65
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080429
5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3899260
(5E)-5-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080537
5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500708
(5Z)-2-(4-fluorophenyl)imino-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 136713868
methyl 2-[3-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 137051005
(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139196
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137021050
(5Z)-2-(4-bromophenyl)imino-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137044561
(5E)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080943
(5Z)-2-(3-hydroxyphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137225140

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 135444377) is 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COCCn1c(C)cc(C=C2S/C(=N/c3ccc(OC)cc3)NC2=O)c1C.
What is the InChIKey of 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is PCPKPWOGEYJIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-13-11-15(14(2)23(13)9-10-25-3)12-18-19(24)22-20(27-18)21-16-5-7-17(26-4)8-6-16/h5-8,11-12H,9-10H2,1-4H3,(H,21,22,24).
What are the key properties of 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 385.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135444377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).