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

C26H21N3OS — CID 137071853

IUPAC(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)S2)c1
InChIInChI=1S/C26H21N3OS/c1-18-8-7-11-21(14-18)27-26-28-25(30)24(31-26)15-20-17-29(16-19-9-3-2-4-10-19)23-13-6-5-12-22(20)23/h2-15,17H,16H2,1H3,(H,27,28,30)/b24-15-
InChIKeyYKCRRFPGQRGOHI-IWIPYMOSSA-N
MW423.54 g/mol
LogP5.89
Rot. Bonds4

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

(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137071853) has the molecular formula C26H21N3OS and a molecular weight of 423.54 g/mol. Its IUPAC name is (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137071853
Molecular FormulaC26H21N3OS
Molecular Weight423.54 g/mol
Exact Mass423.14
IUPAC Name(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)S2)c1
InChIInChI=1S/C26H21N3OS/c1-18-8-7-11-21(14-18)27-26-28-25(30)24(31-26)15-20-17-29(16-19-9-3-2-4-10-19)23-13-6-5-12-22(20)23/h2-15,17H,16H2,1H3,(H,27,28,30)/b24-15-
InChIKeyYKCRRFPGQRGOHI-IWIPYMOSSA-N
XLogP5.89
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137072050
(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
5-[(1-methylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135491642
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135435729
5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135439420
(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 136825986
(5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135512076
(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137071677
(5E)-2-(4-fluorophenyl)imino-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 135641124
(5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137079546
5-benzylidene-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135516156

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137071853) is (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1cccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)S2)c1.
What is the InChIKey of (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is YKCRRFPGQRGOHI-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H21N3OS/c1-18-8-7-11-21(14-18)27-26-28-25(30)24(31-26)15-20-17-29(16-19-9-3-2-4-10-19)23-13-6-5-12-22(20)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-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 423.54 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137071853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).