1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylpyrrole-2,5-dione

C12H15N3O2S — CID 14461005

IUPAC1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(c2nnc(C(C)(C)C)s2)C1=O
InChIInChI=1S/C12H15N3O2S/c1-6-7(2)9(17)15(8(6)16)11-14-13-10(18-11)12(3,4)5/h1-5H3
InChIKeyNVBOYORWHNNKIT-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.05
Rot. Bonds1

About 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylpyrrole-2,5-dione

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylpyrrole-2,5-dione (PubChem CID 14461005) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylpyrrole-2,5-dione
PubChem CID14461005
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(c2nnc(C(C)(C)C)s2)C1=O
InChIInChI=1S/C12H15N3O2S/c1-6-7(2)9(17)15(8(6)16)11-14-13-10(18-11)12(3,4)5/h1-5H3
InChIKeyNVBOYORWHNNKIT-UHFFFAOYSA-N
XLogP2.05
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylpyrrole-2,5-dione (CID 14461005) is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(c2nnc(C(C)(C)C)s2)C1=O.
What is the InChIKey of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is NVBOYORWHNNKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-6-7(2)9(17)15(8(6)16)11-14-13-10(18-11)12(3,4)5/h1-5H3.
What are the key properties of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylpyrrole-2,5-dione?
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 265.34 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 14461005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).