(2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-4-one

C15H25NO3S — CID 75364613

IUPAC(2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-4-one
SMILESCC(C)(C)OCCN1C(=O)CS/C1=C/C(=O)C(C)(C)C
InChIInChI=1S/C15H25NO3S/c1-14(2,3)11(17)9-13-16(12(18)10-20-13)7-8-19-15(4,5)6/h9H,7-8,10H2,1-6H3/b13-9+
InChIKeyJIQVGNSSFOXNFY-UKTHLTGXSA-N
MW299.44 g/mol
LogP2.83
Rot. Bonds4

About (2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-4-one

(2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-4-one (PubChem CID 75364613) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is (2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-4-one
PubChem CID75364613
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name(2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-4-one
SMILESCC(C)(C)OCCN1C(=O)CS/C1=C/C(=O)C(C)(C)C
InChIInChI=1S/C15H25NO3S/c1-14(2,3)11(17)9-13-16(12(18)10-20-13)7-8-19-15(4,5)6/h9H,7-8,10H2,1-6H3/b13-9+
InChIKeyJIQVGNSSFOXNFY-UKTHLTGXSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-4-one (CID 75364613) is (2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-4-one is CC(C)(C)OCCN1C(=O)CS/C1=C/C(=O)C(C)(C)C.
What is the InChIKey of (2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-4-one?
The InChIKey is JIQVGNSSFOXNFY-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-14(2,3)11(17)9-13-16(12(18)10-20-13)7-8-19-15(4,5)6/h9H,7-8,10H2,1-6H3/b13-9+.
What are the key properties of (2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-4-one?
(2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-4-one has a molecular weight of 299.44 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 75364613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).