3-(2-ethoxyethyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C30H29N3O2S — CID 3663264

IUPAC3-(2-ethoxyethyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCOCCN1C(=O)C(=Cc2cn(Cc3cccc(C)c3)c3ccccc23)S/C1=N/c1ccccc1
InChIInChI=1S/C30H29N3O2S/c1-3-35-17-16-33-29(34)28(36-30(33)31-25-12-5-4-6-13-25)19-24-21-32(27-15-8-7-14-26(24)27)20-23-11-9-10-22(2)18-23/h4-15,18-19,21H,3,16-17,20H2,1-2H3/b28-19?,31-30+
InChIKeyMSWGRVBOWAFJQD-HKCNYBAUSA-N
MW495.65 g/mol
LogP6.64
Rot. Bonds8

About 3-(2-ethoxyethyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

3-(2-ethoxyethyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 3663264) has the molecular formula C30H29N3O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is 3-(2-ethoxyethyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2-ethoxyethyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID3663264
Molecular FormulaC30H29N3O2S
Molecular Weight495.65 g/mol
Exact Mass495.20
IUPAC Name3-(2-ethoxyethyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCOCCN1C(=O)C(=Cc2cn(Cc3cccc(C)c3)c3ccccc23)S/C1=N/c1ccccc1
InChIInChI=1S/C30H29N3O2S/c1-3-35-17-16-33-29(34)28(36-30(33)31-25-12-5-4-6-13-25)19-24-21-32(27-15-8-7-14-26(24)27)20-23-11-9-10-22(2)18-23/h4-15,18-19,21H,3,16-17,20H2,1-2H3/b28-19?,31-30+
InChIKeyMSWGRVBOWAFJQD-HKCNYBAUSA-N
XLogP6.64
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzoic acid
CID 21170680
4-[[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208643
(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126152120
3-[(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126102214
3-[[(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6207798
2-[3-[(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 4310912
(5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 50853547
2-[3-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 4209861
(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126234384
(5Z)-3-benzyl-2-benzylimino-5-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 21209512
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137071853
(5E)-2-(4-methylphenyl)imino-3-(2-phenylethyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 126165433

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-ethoxyethyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 3663264) is 3-(2-ethoxyethyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-ethoxyethyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-ethoxyethyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CCOCCN1C(=O)C(=Cc2cn(Cc3cccc(C)c3)c3ccccc23)S/C1=N/c1ccccc1.
What is the InChIKey of 3-(2-ethoxyethyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is MSWGRVBOWAFJQD-HKCNYBAUSA-N. The full InChI is InChI=1S/C30H29N3O2S/c1-3-35-17-16-33-29(34)28(36-30(33)31-25-12-5-4-6-13-25)19-24-21-32(27-15-8-7-14-26(24)27)20-23-11-9-10-22(2)18-23/h4-15,18-19,21H,3,16-17,20H2,1-2H3/b28-19?,31-30+.
What are the key properties of 3-(2-ethoxyethyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
3-(2-ethoxyethyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 495.65 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3663264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).