2-[(5E)-5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

C22H15F2N3O2S — CID 2479572

IUPAC2-[(5E)-5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCc1cccc(C)c1-n1c(=C(C#N)C#N)s/c(=C/c2ccccc2OC(F)F)c1=O
InChIInChI=1S/C22H15F2N3O2S/c1-13-6-5-7-14(2)19(13)27-20(28)18(30-21(27)16(11-25)12-26)10-15-8-3-4-9-17(15)29-22(23)24/h3-10,22H,1-2H3/b18-10+
InChIKeyMNYBXQOECVQWOB-VCHYOVAHSA-N
MW423.44 g/mol
LogP3.14
Rot. Bonds4

About 2-[(5E)-5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[(5E)-5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 2479572) has the molecular formula C22H15F2N3O2S and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[(5E)-5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID2479572
Molecular FormulaC22H15F2N3O2S
Molecular Weight423.44 g/mol
Exact Mass423.09
IUPAC Name2-[(5E)-5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCc1cccc(C)c1-n1c(=C(C#N)C#N)s/c(=C/c2ccccc2OC(F)F)c1=O
InChIInChI=1S/C22H15F2N3O2S/c1-13-6-5-7-14(2)19(13)27-20(28)18(30-21(27)16(11-25)12-26)10-15-8-3-4-9-17(15)29-22(23)24/h3-10,22H,1-2H3/b18-10+
InChIKeyMNYBXQOECVQWOB-VCHYOVAHSA-N
XLogP3.14
TPSA78.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 6535190
2-[5-[(2,3-dichlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 4282808
2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8653395
2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 3985925
(2Z)-2-[(5E)-5-[[2-(difluoromethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
CID 8829400
2-[(5E)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8653272
(2E)-2-[(5E)-5-[(2-bromophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 2396756
2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile
CID 3453406
(2E)-2-cyano-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide
CID 41114877
(2Z)-2-cyano-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide
CID 6368224
2-[(5Z)-3-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 26271389
2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 18074846

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 2479572) is 2-[(5E)-5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is Cc1cccc(C)c1-n1c(=C(C#N)C#N)s/c(=C/c2ccccc2OC(F)F)c1=O.
What is the InChIKey of 2-[(5E)-5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is MNYBXQOECVQWOB-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H15F2N3O2S/c1-13-6-5-7-14(2)19(13)27-20(28)18(30-21(27)16(11-25)12-26)10-15-8-3-4-9-17(15)29-22(23)24/h3-10,22H,1-2H3/b18-10+.
What are the key properties of 2-[(5E)-5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[(5E)-5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 423.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 2479572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).