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

C13H8BrN3OS2 — CID 41308359

IUPAC2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCCn1c(=C(C#N)C#N)s/c(=C/c2ccc(Br)s2)c1=O
InChIInChI=1S/C13H8BrN3OS2/c1-2-17-12(18)10(5-9-3-4-11(14)19-9)20-13(17)8(6-15)7-16/h3-5H,2H2,1H3/b10-5+
InChIKeyKZEHWFACQUYOHR-BJMVGYQFSA-N
MW366.27 g/mol
LogP1.78
Rot. Bonds2

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

2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 41308359) has the molecular formula C13H8BrN3OS2 and a molecular weight of 366.27 g/mol. Its IUPAC name is 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID41308359
Molecular FormulaC13H8BrN3OS2
Molecular Weight366.27 g/mol
Exact Mass364.93
IUPAC Name2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCCn1c(=C(C#N)C#N)s/c(=C/c2ccc(Br)s2)c1=O
InChIInChI=1S/C13H8BrN3OS2/c1-2-17-12(18)10(5-9-3-4-11(14)19-9)20-13(17)8(6-15)7-16/h3-5H,2H2,1H3/b10-5+
InChIKeyKZEHWFACQUYOHR-BJMVGYQFSA-N
XLogP1.78
TPSA69.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 41308359) is 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is CCn1c(=C(C#N)C#N)s/c(=C/c2ccc(Br)s2)c1=O.
What is the InChIKey of 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is KZEHWFACQUYOHR-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H8BrN3OS2/c1-2-17-12(18)10(5-9-3-4-11(14)19-9)20-13(17)8(6-15)7-16/h3-5H,2H2,1H3/b10-5+.
What are the key properties of 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 366.27 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 41308359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).