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'}

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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).