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

C21H13Cl2N3OS — CID 4282808

IUPAC2-[5-[(2,3-dichlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCc1cccc(C)c1-n1c(=C(C#N)C#N)sc(=Cc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C21H13Cl2N3OS/c1-12-5-3-6-13(2)19(12)26-20(27)17(28-21(26)15(10-24)11-25)9-14-7-4-8-16(22)18(14)23/h3-9H,1-2H3
InChIKeyVUTBJLCOMLMFGM-UHFFFAOYSA-N
MW426.33 g/mol
LogP3.85
Rot. Bonds2

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

2-[5-[(2,3-dichlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 4282808) has the molecular formula C21H13Cl2N3OS and a molecular weight of 426.33 g/mol. Its IUPAC name is 2-[5-[(2,3-dichlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-[(2,3-dichlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID4282808
Molecular FormulaC21H13Cl2N3OS
Molecular Weight426.33 g/mol
Exact Mass425.02
IUPAC Name2-[5-[(2,3-dichlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCc1cccc(C)c1-n1c(=C(C#N)C#N)sc(=Cc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C21H13Cl2N3OS/c1-12-5-3-6-13(2)19(12)26-20(27)17(28-21(26)15(10-24)11-25)9-14-7-4-8-16(22)18(14)23/h3-9H,1-2H3
InChIKeyVUTBJLCOMLMFGM-UHFFFAOYSA-N
XLogP3.85
TPSA69.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,3-dichlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[5-[(2,3-dichlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 4282808) is 2-[5-[(2,3-dichlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-[(2,3-dichlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-[(2,3-dichlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is Cc1cccc(C)c1-n1c(=C(C#N)C#N)sc(=Cc2cccc(Cl)c2Cl)c1=O.
What is the InChIKey of 2-[5-[(2,3-dichlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is VUTBJLCOMLMFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3OS/c1-12-5-3-6-13(2)19(12)26-20(27)17(28-21(26)15(10-24)11-25)9-14-7-4-8-16(22)18(14)23/h3-9H,1-2H3.
What are the key properties of 2-[5-[(2,3-dichlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[5-[(2,3-dichlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 426.33 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,3-dichlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 4282808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).