1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]butan-1-one

C12H16N2OS2 — CID 100578571

IUPAC1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]butan-1-one
SMILESCCCC(=O)N1CCS/C1=C/c1csc(C)n1
InChIInChI=1S/C12H16N2OS2/c1-3-4-11(15)14-5-6-16-12(14)7-10-8-17-9(2)13-10/h7-8H,3-6H2,1-2H3/b12-7+
InChIKeyYAZOEHWZBGLWRI-KPKJPENVSA-N
MW268.41 g/mol
LogP3.13
Rot. Bonds3

About 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]butan-1-one

1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]butan-1-one (PubChem CID 100578571) has the molecular formula C12H16N2OS2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]butan-1-one
PubChem CID100578571
Molecular FormulaC12H16N2OS2
Molecular Weight268.41 g/mol
Exact Mass268.07
IUPAC Name1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]butan-1-one
SMILESCCCC(=O)N1CCS/C1=C/c1csc(C)n1
InChIInChI=1S/C12H16N2OS2/c1-3-4-11(15)14-5-6-16-12(14)7-10-8-17-9(2)13-10/h7-8H,3-6H2,1-2H3/b12-7+
InChIKeyYAZOEHWZBGLWRI-KPKJPENVSA-N
XLogP3.13
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]butan-1-one?
The IUPAC name of 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]butan-1-one (CID 100578571) is 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]butan-1-one.
What is the SMILES notation for 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]butan-1-one?
The canonical SMILES for 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]butan-1-one is CCCC(=O)N1CCS/C1=C/c1csc(C)n1.
What is the InChIKey of 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]butan-1-one?
The InChIKey is YAZOEHWZBGLWRI-KPKJPENVSA-N. The full InChI is InChI=1S/C12H16N2OS2/c1-3-4-11(15)14-5-6-16-12(14)7-10-8-17-9(2)13-10/h7-8H,3-6H2,1-2H3/b12-7+.
What are the key properties of 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]butan-1-one?
1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]butan-1-one has a molecular weight of 268.41 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]butan-1-one is sourced from PubChem (CID 100578571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).