4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]methyl]-3H-1,3-thiazol-2-one

C12H15N3O3S — CID 106380142

IUPAC4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCc1ncc(CO)c(CNCc2csc(=O)[nH]2)c1O
InChIInChI=1S/C12H15N3O3S/c1-7-11(17)10(8(5-16)2-14-7)4-13-3-9-6-19-12(18)15-9/h2,6,13,16-17H,3-5H2,1H3,(H,15,18)
InChIKeyARIDHOLBWJMRNI-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.63
Rot. Bonds5

About 4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]methyl]-3H-1,3-thiazol-2-one

4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380142) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380142
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCc1ncc(CO)c(CNCc2csc(=O)[nH]2)c1O
InChIInChI=1S/C12H15N3O3S/c1-7-11(17)10(8(5-16)2-14-7)4-13-3-9-6-19-12(18)15-9/h2,6,13,16-17H,3-5H2,1H3,(H,15,18)
InChIKeyARIDHOLBWJMRNI-UHFFFAOYSA-N
XLogP0.63
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]methyl]-3H-1,3-thiazol-2-one (CID 106380142) is 4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]methyl]-3H-1,3-thiazol-2-one is Cc1ncc(CO)c(CNCc2csc(=O)[nH]2)c1O.
What is the InChIKey of 4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is ARIDHOLBWJMRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-7-11(17)10(8(5-16)2-14-7)4-13-3-9-6-19-12(18)15-9/h2,6,13,16-17H,3-5H2,1H3,(H,15,18).
What are the key properties of 4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 281.34 g/mol, XLogP of 0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).