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

C26H21N3O2S — CID 135435729

IUPAC(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)S2)cc1
InChIInChI=1S/C26H21N3O2S/c1-31-21-13-11-20(12-14-21)27-26-28-25(30)24(32-26)15-19-17-29(16-18-7-3-2-4-8-18)23-10-6-5-9-22(19)23/h2-15,17H,16H2,1H3,(H,27,28,30)/b24-15-
InChIKeyZEYNJOOPPKSNFW-IWIPYMOSSA-N
MW439.54 g/mol
LogP5.59
Rot. Bonds5

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

(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135435729) has the molecular formula C26H21N3O2S and a molecular weight of 439.54 g/mol. Its IUPAC name is (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135435729
Molecular FormulaC26H21N3O2S
Molecular Weight439.54 g/mol
Exact Mass439.14
IUPAC Name(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)S2)cc1
InChIInChI=1S/C26H21N3O2S/c1-31-21-13-11-20(12-14-21)27-26-28-25(30)24(32-26)15-19-17-29(16-18-7-3-2-4-8-18)23-10-6-5-9-22(19)23/h2-15,17H,16H2,1H3,(H,27,28,30)/b24-15-
InChIKeyZEYNJOOPPKSNFW-IWIPYMOSSA-N
XLogP5.59
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.59
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

(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137071942
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 137155688
2-[[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
CID 135441084
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137072050
(5E)-2-(4-methoxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135766111
(5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137079546
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137071853
(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137071677
(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-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135439420
methyl 4-[[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137071864
(5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135512076

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 135435729) is (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)S2)cc1.
What is the InChIKey of (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is ZEYNJOOPPKSNFW-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H21N3O2S/c1-31-21-13-11-20(12-14-21)27-26-28-25(30)24(32-26)15-19-17-29(16-18-7-3-2-4-8-18)23-10-6-5-9-22(19)23/h2-15,17H,16H2,1H3,(H,27,28,30)/b24-15-.
What are the key properties of (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 439.54 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135435729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).