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

C12H16N2OS2 — CID 100578582

IUPAC2-methyl-1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]propan-1-one
SMILESCc1nc(/C=C2/SCCN2C(=O)C(C)C)cs1
InChIInChI=1S/C12H16N2OS2/c1-8(2)12(15)14-4-5-16-11(14)6-10-7-17-9(3)13-10/h6-8H,4-5H2,1-3H3/b11-6+
InChIKeyBDSNHQCYGSOZAA-IZZDOVSWSA-N
MW268.41 g/mol
LogP2.98
Rot. Bonds2

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

2-methyl-1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]propan-1-one (PubChem CID 100578582) has the molecular formula C12H16N2OS2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 2-methyl-1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]propan-1-one
PubChem CID100578582
Molecular FormulaC12H16N2OS2
Molecular Weight268.41 g/mol
Exact Mass268.07
IUPAC Name2-methyl-1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]propan-1-one
SMILESCc1nc(/C=C2/SCCN2C(=O)C(C)C)cs1
InChIInChI=1S/C12H16N2OS2/c1-8(2)12(15)14-4-5-16-11(14)6-10-7-17-9(3)13-10/h6-8H,4-5H2,1-3H3/b11-6+
InChIKeyBDSNHQCYGSOZAA-IZZDOVSWSA-N
XLogP2.98
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]propan-1-one (CID 100578582) is 2-methyl-1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]propan-1-one is Cc1nc(/C=C2/SCCN2C(=O)C(C)C)cs1.
What is the InChIKey of 2-methyl-1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]propan-1-one?
The InChIKey is BDSNHQCYGSOZAA-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H16N2OS2/c1-8(2)12(15)14-4-5-16-11(14)6-10-7-17-9(3)13-10/h6-8H,4-5H2,1-3H3/b11-6+.
What are the key properties of 2-methyl-1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]propan-1-one?
2-methyl-1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]propan-1-one has a molecular weight of 268.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]propan-1-one is sourced from PubChem (CID 100578582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).