5-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol

C15H20N2O2S2 — CID 2805118

IUPAC5-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CSc2nc(C(C)(C)C)cs2)c(CO)c1O
InChIInChI=1S/C15H20N2O2S2/c1-9-13(19)11(6-18)10(5-16-9)7-20-14-17-12(8-21-14)15(2,3)4/h5,8,18-19H,6-7H2,1-4H3
InChIKeyBUFSORMOWJGLLJ-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.63
Rot. Bonds4

About 5-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol

5-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 2805118) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 5-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name5-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID2805118
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name5-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CSc2nc(C(C)(C)C)cs2)c(CO)c1O
InChIInChI=1S/C15H20N2O2S2/c1-9-13(19)11(6-18)10(5-16-9)7-20-14-17-12(8-21-14)15(2,3)4/h5,8,18-19H,6-7H2,1-4H3
InChIKeyBUFSORMOWJGLLJ-UHFFFAOYSA-N
XLogP3.63
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 5-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol (CID 2805118) is 5-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 5-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 5-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(CSc2nc(C(C)(C)C)cs2)c(CO)c1O.
What is the InChIKey of 5-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is BUFSORMOWJGLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-9-13(19)11(6-18)10(5-16-9)7-20-14-17-12(8-21-14)15(2,3)4/h5,8,18-19H,6-7H2,1-4H3.
What are the key properties of 5-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
5-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 324.47 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 2805118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).