2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile

C31H35N3O3S — CID 3892023

IUPAC2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1C#N
InChIInChI=1S/C31H35N3O3S/c1-36-28-18-22(16-17-27(28)37-21-24-11-9-8-10-23(24)20-32)19-29-30(35)34(26-14-6-3-7-15-26)31(38-29)33-25-12-4-2-5-13-25/h8-11,16-19,25-26H,2-7,12-15,21H2,1H3/b29-19?,33-31-
InChIKeyRNNCYVGMXFWWIN-AIZYIBKVSA-N
MW529.71 g/mol
LogP7.08
Rot. Bonds7

About 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile

2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile (PubChem CID 3892023) has the molecular formula C31H35N3O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
PubChem CID3892023
Molecular FormulaC31H35N3O3S
Molecular Weight529.71 g/mol
Exact Mass529.24
IUPAC Name2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1C#N
InChIInChI=1S/C31H35N3O3S/c1-36-28-18-22(16-17-27(28)37-21-24-11-9-8-10-23(24)20-32)19-29-30(35)34(26-14-6-3-7-15-26)31(38-29)33-25-12-4-2-5-13-25/h8-11,16-19,25-26H,2-7,12-15,21H2,1H3/b29-19?,33-31-
InChIKeyRNNCYVGMXFWWIN-AIZYIBKVSA-N
XLogP7.08
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 57.08
H-Bond Donors ≤ 50
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-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 98077820
2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 3617518
3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 4239762
5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 3938362
2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 3975664
3-cyclohexyl-2-cyclohexylimino-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 3721110
5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 4239765
3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 4596884
3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2909011
4-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6532308
(5Z)-3-cyclohexyl-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 96883789
2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126142388

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile (CID 3892023) is 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile is COc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is RNNCYVGMXFWWIN-AIZYIBKVSA-N. The full InChI is InChI=1S/C31H35N3O3S/c1-36-28-18-22(16-17-27(28)37-21-24-11-9-8-10-23(24)20-32)19-29-30(35)34(26-14-6-3-7-15-26)31(38-29)33-25-12-4-2-5-13-25/h8-11,16-19,25-26H,2-7,12-15,21H2,1H3/b29-19?,33-31-.
What are the key properties of 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile?
2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 529.71 g/mol, XLogP of 7.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 3892023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).