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

C18H15F2N3O3S — CID 5223497

IUPAC2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCOCCCn1c(=C(C#N)C#N)sc(=Cc2ccc(OC(F)F)cc2)c1=O
InChIInChI=1S/C18H15F2N3O3S/c1-25-8-2-7-23-16(24)15(27-17(23)13(10-21)11-22)9-12-3-5-14(6-4-12)26-18(19)20/h3-6,9,18H,2,7-8H2,1H3
InChIKeyXOCHVCQNIBKJCM-UHFFFAOYSA-N
MW391.40 g/mol
LogP1.57
Rot. Bonds7

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

2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 5223497) has the molecular formula C18H15F2N3O3S and a molecular weight of 391.40 g/mol. Its IUPAC name is 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID5223497
Molecular FormulaC18H15F2N3O3S
Molecular Weight391.40 g/mol
Exact Mass391.08
IUPAC Name2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCOCCCn1c(=C(C#N)C#N)sc(=Cc2ccc(OC(F)F)cc2)c1=O
InChIInChI=1S/C18H15F2N3O3S/c1-25-8-2-7-23-16(24)15(27-17(23)13(10-21)11-22)9-12-3-5-14(6-4-12)26-18(19)20/h3-6,9,18H,2,7-8H2,1H3
InChIKeyXOCHVCQNIBKJCM-UHFFFAOYSA-N
XLogP1.57
TPSA88.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2372012
(2Z)-2-cyano-2-[5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyethyl)acetamide
CID 91896991
(2E)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 2374780
4-[[(2Z)-2-[(5E)-5-[(4-acetamidophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoic acid
CID 2443884
2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 9394180
2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile
CID 3453406
(2Z)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 2315615
(2E)-2-cyano-2-[(5Z)-3-(3-methoxypropyl)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-morpholin-4-ylethyl)acetamide
CID 98391833
(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-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 3893001
2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 6535190

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 5223497) is 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is COCCCn1c(=C(C#N)C#N)sc(=Cc2ccc(OC(F)F)cc2)c1=O.
What is the InChIKey of 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is XOCHVCQNIBKJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O3S/c1-25-8-2-7-23-16(24)15(27-17(23)13(10-21)11-22)9-12-3-5-14(6-4-12)26-18(19)20/h3-6,9,18H,2,7-8H2,1H3.
What are the key properties of 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 391.40 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 5223497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).