2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid

C22H19N3O3S — CID 135502859

IUPAC2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
SMILESCCc1ccc(/N=C2\NC(=O)C(=Cc3cn(CC(=O)O)c4ccccc34)S2)cc1
InChIInChI=1S/C22H19N3O3S/c1-2-14-7-9-16(10-8-14)23-22-24-21(28)19(29-22)11-15-12-25(13-20(26)27)18-6-4-3-5-17(15)18/h3-12H,2,13H2,1H3,(H,26,27)(H,23,24,28)
InChIKeyIFRJTLKJMLMLCQ-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.18
Rot. Bonds5

About 2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid

2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid (PubChem CID 135502859) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
PubChem CID135502859
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
SMILESCCc1ccc(/N=C2\NC(=O)C(=Cc3cn(CC(=O)O)c4ccccc34)S2)cc1
InChIInChI=1S/C22H19N3O3S/c1-2-14-7-9-16(10-8-14)23-22-24-21(28)19(29-22)11-15-12-25(13-20(26)27)18-6-4-3-5-17(15)18/h3-12H,2,13H2,1H3,(H,26,27)(H,23,24,28)
InChIKeyIFRJTLKJMLMLCQ-UHFFFAOYSA-N
XLogP4.18
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-[[5-[[1-(carboxymethyl)indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 140534383
2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 135423230
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137071942
N-(4-fluorophenyl)-2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 135641320
ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate
CID 146160796
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 137155688
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135435729
4-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135465749
(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137071677
methyl 4-[[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137071864
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137072050
2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 137139609

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid (CID 135502859) is 2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid is CCc1ccc(/N=C2\NC(=O)C(=Cc3cn(CC(=O)O)c4ccccc34)S2)cc1.
What is the InChIKey of 2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid?
The InChIKey is IFRJTLKJMLMLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-2-14-7-9-16(10-8-14)23-22-24-21(28)19(29-22)11-15-12-25(13-20(26)27)18-6-4-3-5-17(15)18/h3-12H,2,13H2,1H3,(H,26,27)(H,23,24,28).
What are the key properties of 2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid?
2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid has a molecular weight of 405.48 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 135502859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).