3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H27NO2S2 — CID 126538295

IUPAC3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(C)(C)C(C)(CC(C)(C)C)C(=O)N1C(=O)CSC1=S
InChIInChI=1S/C16H27NO2S2/c1-8-15(5,6)16(7,10-14(2,3)4)12(19)17-11(18)9-21-13(17)20/h8-10H2,1-7H3
InChIKeyNBWZBHAQRKZSBC-UHFFFAOYSA-N
MW329.53 g/mol
LogP4.25
Rot. Bonds4

About 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126538295) has the molecular formula C16H27NO2S2 and a molecular weight of 329.53 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126538295
Molecular FormulaC16H27NO2S2
Molecular Weight329.53 g/mol
Exact Mass329.15
IUPAC Name3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(C)(C)C(C)(CC(C)(C)C)C(=O)N1C(=O)CSC1=S
InChIInChI=1S/C16H27NO2S2/c1-8-15(5,6)16(7,10-14(2,3)4)12(19)17-11(18)9-21-13(17)20/h8-10H2,1-7H3
InChIKeyNBWZBHAQRKZSBC-UHFFFAOYSA-N
XLogP4.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126538295) is 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(C)(C)C(C)(CC(C)(C)C)C(=O)N1C(=O)CSC1=S.
What is the InChIKey of 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NBWZBHAQRKZSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S2/c1-8-15(5,6)16(7,10-14(2,3)4)12(19)17-11(18)9-21-13(17)20/h8-10H2,1-7H3.
What are the key properties of 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 329.53 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylpropyl)-2,3,3-trimethylpentanoyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126538295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).