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

C27H20N4O2S — CID 135441084

IUPAC2-[[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
SMILESCOc1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)S2)cc1
InChIInChI=1S/C27H20N4O2S/c1-33-22-12-10-21(11-13-22)29-27-30-26(32)25(34-27)14-20-17-31(24-9-5-4-8-23(20)24)16-19-7-3-2-6-18(19)15-28/h2-14,17H,16H2,1H3,(H,29,30,32)/b25-14-
InChIKeyKZLJNHDRFKEJMT-QFEZKATASA-N
MW464.55 g/mol
LogP5.46
Rot. Bonds5

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

2-[[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile (PubChem CID 135441084) has the molecular formula C27H20N4O2S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
PubChem CID135441084
Molecular FormulaC27H20N4O2S
Molecular Weight464.55 g/mol
Exact Mass464.13
IUPAC Name2-[[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
SMILESCOc1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)S2)cc1
InChIInChI=1S/C27H20N4O2S/c1-33-22-12-10-21(11-13-22)29-27-30-26(32)25(34-27)14-20-17-31(24-9-5-4-8-23(20)24)16-19-7-3-2-6-18(19)15-28/h2-14,17H,16H2,1H3,(H,29,30,32)/b25-14-
InChIKeyKZLJNHDRFKEJMT-QFEZKATASA-N
XLogP5.46
TPSA79.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.46
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'}

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Related Compounds

2-[[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
CID 137034515
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135435729
(5E)-2-(4-methoxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135766111
2-[[3-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 135521035
(5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137079546
(5Z)-2-(4-methoxyphenyl)imino-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137079929
(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
(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
5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135439420
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137072050

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile (CID 135441084) is 2-[[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile is COc1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)S2)cc1.
What is the InChIKey of 2-[[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?
The InChIKey is KZLJNHDRFKEJMT-QFEZKATASA-N. The full InChI is InChI=1S/C27H20N4O2S/c1-33-22-12-10-21(11-13-22)29-27-30-26(32)25(34-27)14-20-17-31(24-9-5-4-8-23(20)24)16-19-7-3-2-6-18(19)15-28/h2-14,17H,16H2,1H3,(H,29,30,32)/b25-14-.
What are the key properties of 2-[[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?
2-[[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 464.55 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 135441084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).