2-tert-butyl-4-[(5-methylpyrimidin-2-yl)sulfonylmethyl]-1,3-thiazole

C13H17N3O2S2 — CID 71940393

IUPAC2-tert-butyl-4-[(5-methylpyrimidin-2-yl)sulfonylmethyl]-1,3-thiazole
SMILESCc1cnc(S(=O)(=O)Cc2csc(C(C)(C)C)n2)nc1
InChIInChI=1S/C13H17N3O2S2/c1-9-5-14-12(15-6-9)20(17,18)8-10-7-19-11(16-10)13(2,3)4/h5-7H,8H2,1-4H3
InChIKeyXLIBPJFCWXNLBW-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.51
Rot. Bonds3

About 2-tert-butyl-4-[(5-methylpyrimidin-2-yl)sulfonylmethyl]-1,3-thiazole

2-tert-butyl-4-[(5-methylpyrimidin-2-yl)sulfonylmethyl]-1,3-thiazole (PubChem CID 71940393) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-tert-butyl-4-[(5-methylpyrimidin-2-yl)sulfonylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-tert-butyl-4-[(5-methylpyrimidin-2-yl)sulfonylmethyl]-1,3-thiazole
PubChem CID71940393
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name2-tert-butyl-4-[(5-methylpyrimidin-2-yl)sulfonylmethyl]-1,3-thiazole
SMILESCc1cnc(S(=O)(=O)Cc2csc(C(C)(C)C)n2)nc1
InChIInChI=1S/C13H17N3O2S2/c1-9-5-14-12(15-6-9)20(17,18)8-10-7-19-11(16-10)13(2,3)4/h5-7H,8H2,1-4H3
InChIKeyXLIBPJFCWXNLBW-UHFFFAOYSA-N
XLogP2.51
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(5-methylpyrimidin-2-yl)sulfonylmethyl]-1,3-thiazole?
The IUPAC name of 2-tert-butyl-4-[(5-methylpyrimidin-2-yl)sulfonylmethyl]-1,3-thiazole (CID 71940393) is 2-tert-butyl-4-[(5-methylpyrimidin-2-yl)sulfonylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-tert-butyl-4-[(5-methylpyrimidin-2-yl)sulfonylmethyl]-1,3-thiazole?
The canonical SMILES for 2-tert-butyl-4-[(5-methylpyrimidin-2-yl)sulfonylmethyl]-1,3-thiazole is Cc1cnc(S(=O)(=O)Cc2csc(C(C)(C)C)n2)nc1.
What is the InChIKey of 2-tert-butyl-4-[(5-methylpyrimidin-2-yl)sulfonylmethyl]-1,3-thiazole?
The InChIKey is XLIBPJFCWXNLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-9-5-14-12(15-6-9)20(17,18)8-10-7-19-11(16-10)13(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of 2-tert-butyl-4-[(5-methylpyrimidin-2-yl)sulfonylmethyl]-1,3-thiazole?
2-tert-butyl-4-[(5-methylpyrimidin-2-yl)sulfonylmethyl]-1,3-thiazole has a molecular weight of 311.43 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(5-methylpyrimidin-2-yl)sulfonylmethyl]-1,3-thiazole is sourced from PubChem (CID 71940393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).