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

C16H9Cl2N3OS — CID 6079740

IUPAC2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESC=CCn1c(=C(C#N)C#N)s/c(=C\c2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C16H9Cl2N3OS/c1-2-6-21-15(22)14(23-16(21)10(8-19)9-20)7-11-12(17)4-3-5-13(11)18/h2-5,7H,1,6H2/b14-7-
InChIKeyJRGZVSRFPGJRQS-AUWJEWJLSA-N
MW362.24 g/mol
LogP2.43
Rot. Bonds3

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

2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 6079740) has the molecular formula C16H9Cl2N3OS and a molecular weight of 362.24 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID6079740
Molecular FormulaC16H9Cl2N3OS
Molecular Weight362.24 g/mol
Exact Mass360.98
IUPAC Name2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESC=CCn1c(=C(C#N)C#N)s/c(=C\c2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C16H9Cl2N3OS/c1-2-6-21-15(22)14(23-16(21)10(8-19)9-20)7-11-12(17)4-3-5-13(11)18/h2-5,7H,1,6H2/b14-7-
InChIKeyJRGZVSRFPGJRQS-AUWJEWJLSA-N
XLogP2.43
TPSA69.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 6079740) is 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile is C=CCn1c(=C(C#N)C#N)s/c(=C\c2c(Cl)cccc2Cl)c1=O.
What is the InChIKey of 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is JRGZVSRFPGJRQS-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H9Cl2N3OS/c1-2-6-21-15(22)14(23-16(21)10(8-19)9-20)7-11-12(17)4-3-5-13(11)18/h2-5,7H,1,6H2/b14-7-.
What are the key properties of 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 362.24 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 6079740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).