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

C20H17N3O2S — CID 135766111

IUPAC(5E)-2-(4-methoxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2/NC(=O)/C(=C\c3cn(C)c4ccccc34)S2)cc1
InChIInChI=1S/C20H17N3O2S/c1-23-12-13(16-5-3-4-6-17(16)23)11-18-19(24)22-20(26-18)21-14-7-9-15(25-2)10-8-14/h3-12H,1-2H3,(H,21,22,24)/b18-11+
InChIKeyAIXYJBLWRHCUEJ-WOJGMQOQSA-N
MW363.44 g/mol
LogP4.08
Rot. Bonds3

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

(5E)-2-(4-methoxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135766111) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is (5E)-2-(4-methoxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(4-methoxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135766111
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name(5E)-2-(4-methoxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2/NC(=O)/C(=C\c3cn(C)c4ccccc34)S2)cc1
InChIInChI=1S/C20H17N3O2S/c1-23-12-13(16-5-3-4-6-17(16)23)11-18-19(24)22-20(26-18)21-14-7-9-15(25-2)10-8-14/h3-12H,1-2H3,(H,21,22,24)/b18-11+
InChIKeyAIXYJBLWRHCUEJ-WOJGMQOQSA-N
XLogP4.08
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.08
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

4-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135465749
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135435729
5-[(1-methylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135491642
(5Z)-2-(3-hydroxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135529570
2-[[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
CID 135441084
(5Z)-2-(4-methoxyphenyl)imino-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137079929
5-[(2-bromophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135502880
(2E,5Z)-5-[(1-methylindol-3-yl)methylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 135956788
(5Z)-2-(2,3-dichlorophenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135444312
(5Z)-2-(4-methoxyphenyl)imino-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137107602
(5E)-2-(4-methoxyphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135435583
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135521826

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-methoxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(4-methoxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one (CID 135766111) is (5E)-2-(4-methoxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(4-methoxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(4-methoxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(/N=C2/NC(=O)/C(=C\c3cn(C)c4ccccc34)S2)cc1.
What is the InChIKey of (5E)-2-(4-methoxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is AIXYJBLWRHCUEJ-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-23-12-13(16-5-3-4-6-17(16)23)11-18-19(24)22-20(26-18)21-14-7-9-15(25-2)10-8-14/h3-12H,1-2H3,(H,21,22,24)/b18-11+.
What are the key properties of (5E)-2-(4-methoxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(4-methoxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 363.44 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-methoxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135766111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).