2-[(5E)-3-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

C15H13N3O2S2 — CID 8000835

IUPAC2-[(5E)-3-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCOCCn1c(=C(C#N)C#N)s/c(=C/c2ccc(C)s2)c1=O
InChIInChI=1S/C15H13N3O2S2/c1-10-3-4-12(21-10)7-13-14(19)18(5-6-20-2)15(22-13)11(8-16)9-17/h3-4,7H,5-6H2,1-2H3/b13-7+
InChIKeyBQXKHGFOEWZYGQ-NTUHNPAUSA-N
MW331.42 g/mol
LogP0.95
Rot. Bonds4

About 2-[(5E)-3-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[(5E)-3-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 8000835) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[(5E)-3-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-3-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID8000835
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC Name2-[(5E)-3-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCOCCn1c(=C(C#N)C#N)s/c(=C/c2ccc(C)s2)c1=O
InChIInChI=1S/C15H13N3O2S2/c1-10-3-4-12(21-10)7-13-14(19)18(5-6-20-2)15(22-13)11(8-16)9-17/h3-4,7H,5-6H2,1-2H3/b13-7+
InChIKeyBQXKHGFOEWZYGQ-NTUHNPAUSA-N
XLogP0.95
TPSA78.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-3-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-3-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 8000835) is 2-[(5E)-3-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-3-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-3-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is COCCn1c(=C(C#N)C#N)s/c(=C/c2ccc(C)s2)c1=O.
What is the InChIKey of 2-[(5E)-3-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is BQXKHGFOEWZYGQ-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c1-10-3-4-12(21-10)7-13-14(19)18(5-6-20-2)15(22-13)11(8-16)9-17/h3-4,7H,5-6H2,1-2H3/b13-7+.
What are the key properties of 2-[(5E)-3-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[(5E)-3-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 331.42 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-3-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 8000835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).