4-tert-butyl-2-[(2-methylpyrazol-3-yl)methylsulfonylmethyl]-1,3-thiazole

C13H19N3O2S2 — CID 99841386

IUPAC4-tert-butyl-2-[(2-methylpyrazol-3-yl)methylsulfonylmethyl]-1,3-thiazole
SMILESCn1nccc1CS(=O)(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H19N3O2S2/c1-13(2,3)11-7-19-12(15-11)9-20(17,18)8-10-5-6-14-16(10)4/h5-7H,8-9H2,1-4H3
InChIKeyJFQKQFHMLPFEOQ-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.29
Rot. Bonds4

About 4-tert-butyl-2-[(2-methylpyrazol-3-yl)methylsulfonylmethyl]-1,3-thiazole

4-tert-butyl-2-[(2-methylpyrazol-3-yl)methylsulfonylmethyl]-1,3-thiazole (PubChem CID 99841386) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 4-tert-butyl-2-[(2-methylpyrazol-3-yl)methylsulfonylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[(2-methylpyrazol-3-yl)methylsulfonylmethyl]-1,3-thiazole
PubChem CID99841386
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name4-tert-butyl-2-[(2-methylpyrazol-3-yl)methylsulfonylmethyl]-1,3-thiazole
SMILESCn1nccc1CS(=O)(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H19N3O2S2/c1-13(2,3)11-7-19-12(15-11)9-20(17,18)8-10-5-6-14-16(10)4/h5-7H,8-9H2,1-4H3
InChIKeyJFQKQFHMLPFEOQ-UHFFFAOYSA-N
XLogP2.29
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(2-methylpyrazol-3-yl)methylsulfonylmethyl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[(2-methylpyrazol-3-yl)methylsulfonylmethyl]-1,3-thiazole (CID 99841386) is 4-tert-butyl-2-[(2-methylpyrazol-3-yl)methylsulfonylmethyl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[(2-methylpyrazol-3-yl)methylsulfonylmethyl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[(2-methylpyrazol-3-yl)methylsulfonylmethyl]-1,3-thiazole is Cn1nccc1CS(=O)(=O)Cc1nc(C(C)(C)C)cs1.
What is the InChIKey of 4-tert-butyl-2-[(2-methylpyrazol-3-yl)methylsulfonylmethyl]-1,3-thiazole?
The InChIKey is JFQKQFHMLPFEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-13(2,3)11-7-19-12(15-11)9-20(17,18)8-10-5-6-14-16(10)4/h5-7H,8-9H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[(2-methylpyrazol-3-yl)methylsulfonylmethyl]-1,3-thiazole?
4-tert-butyl-2-[(2-methylpyrazol-3-yl)methylsulfonylmethyl]-1,3-thiazole has a molecular weight of 313.45 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(2-methylpyrazol-3-yl)methylsulfonylmethyl]-1,3-thiazole is sourced from PubChem (CID 99841386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).