4-tert-butyl-2-[(6-chloro-3-pyridinyl)methylsulfonyl]-1,3-thiazole

C13H15ClN2O2S2 — CID 167791683

IUPAC4-tert-butyl-2-[(6-chloro-3-pyridinyl)methylsulfonyl]-1,3-thiazole
SMILESCC(C)(C)c1csc(S(=O)(=O)Cc2ccc(Cl)nc2)n1
InChIInChI=1S/C13H15ClN2O2S2/c1-13(2,3)10-7-19-12(16-10)20(17,18)8-9-4-5-11(14)15-6-9/h4-7H,8H2,1-3H3
InChIKeyRLIBJFBMDWXUHP-UHFFFAOYSA-N
MW330.86 g/mol
LogP3.46
Rot. Bonds3

About 4-tert-butyl-2-[(6-chloro-3-pyridinyl)methylsulfonyl]-1,3-thiazole

4-tert-butyl-2-[(6-chloro-3-pyridinyl)methylsulfonyl]-1,3-thiazole (PubChem CID 167791683) has the molecular formula C13H15ClN2O2S2 and a molecular weight of 330.86 g/mol. Its IUPAC name is 4-tert-butyl-2-[(6-chloro-3-pyridinyl)methylsulfonyl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[(6-chloro-3-pyridinyl)methylsulfonyl]-1,3-thiazole
PubChem CID167791683
Molecular FormulaC13H15ClN2O2S2
Molecular Weight330.86 g/mol
Exact Mass330.03
IUPAC Name4-tert-butyl-2-[(6-chloro-3-pyridinyl)methylsulfonyl]-1,3-thiazole
SMILESCC(C)(C)c1csc(S(=O)(=O)Cc2ccc(Cl)nc2)n1
InChIInChI=1S/C13H15ClN2O2S2/c1-13(2,3)10-7-19-12(16-10)20(17,18)8-9-4-5-11(14)15-6-9/h4-7H,8H2,1-3H3
InChIKeyRLIBJFBMDWXUHP-UHFFFAOYSA-N
XLogP3.46
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(6-chloro-3-pyridinyl)methylsulfonyl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[(6-chloro-3-pyridinyl)methylsulfonyl]-1,3-thiazole (CID 167791683) is 4-tert-butyl-2-[(6-chloro-3-pyridinyl)methylsulfonyl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[(6-chloro-3-pyridinyl)methylsulfonyl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[(6-chloro-3-pyridinyl)methylsulfonyl]-1,3-thiazole is CC(C)(C)c1csc(S(=O)(=O)Cc2ccc(Cl)nc2)n1.
What is the InChIKey of 4-tert-butyl-2-[(6-chloro-3-pyridinyl)methylsulfonyl]-1,3-thiazole?
The InChIKey is RLIBJFBMDWXUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S2/c1-13(2,3)10-7-19-12(16-10)20(17,18)8-9-4-5-11(14)15-6-9/h4-7H,8H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[(6-chloro-3-pyridinyl)methylsulfonyl]-1,3-thiazole?
4-tert-butyl-2-[(6-chloro-3-pyridinyl)methylsulfonyl]-1,3-thiazole has a molecular weight of 330.86 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(6-chloro-3-pyridinyl)methylsulfonyl]-1,3-thiazole is sourced from PubChem (CID 167791683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).