methyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate

C22H19N3O3S — CID 137107315

IUPACmethyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\S/C(=N/c3ccccc3C)NC2=O)c2ccccc21
InChIInChI=1S/C22H19N3O3S/c1-14-7-3-5-9-17(14)23-22-24-21(27)19(29-22)11-15-12-25(13-20(26)28-2)18-10-6-4-8-16(15)18/h3-12H,13H2,1-2H3,(H,23,24,27)/b19-11-
InChIKeyCQKZCJSOGXZHBU-ODLFYWEKSA-N
MW405.48 g/mol
LogP4.01
Rot. Bonds4

About methyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate

methyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate (PubChem CID 137107315) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is methyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
PubChem CID137107315
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Namemethyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\S/C(=N/c3ccccc3C)NC2=O)c2ccccc21
InChIInChI=1S/C22H19N3O3S/c1-14-7-3-5-9-17(14)23-22-24-21(27)19(29-22)11-15-12-25(13-20(26)28-2)18-10-6-4-8-16(15)18/h3-12H,13H2,1-2H3,(H,23,24,27)/b19-11-
InChIKeyCQKZCJSOGXZHBU-ODLFYWEKSA-N
XLogP4.01
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.01
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'}

Analyze methyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate with MolForge

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Related Compounds

2-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 137108283
2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 135423230
2-[3-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 137137149
ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate
CID 146160796
2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 135502859
2-[4-[[5-[[1-(carboxymethyl)indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 140534383
methyl 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 6182984
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 2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]acetate
CID 126103370
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137072050
2-[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
CID 137050983
(5Z)-2-(4-methoxyphenyl)imino-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137079929

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate (CID 137107315) is methyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate is COC(=O)Cn1cc(/C=C2\S/C(=N/c3ccccc3C)NC2=O)c2ccccc21.
What is the InChIKey of methyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
The InChIKey is CQKZCJSOGXZHBU-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-14-7-3-5-9-17(14)23-22-24-21(27)19(29-22)11-15-12-25(13-20(26)28-2)18-10-6-4-8-16(15)18/h3-12H,13H2,1-2H3,(H,23,24,27)/b19-11-.
What are the key properties of methyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?
methyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate has a molecular weight of 405.48 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate is sourced from PubChem (CID 137107315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).