methyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate

C6H7NO3S — CID 121307713

IUPACmethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(CO)cs1
InChIInChI=1S/C6H7NO3S/c1-10-6(9)5-7-4(2-8)3-11-5/h3,8H,2H2,1H3
InChIKeyQKXGPOVKFPIBME-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.42
Rot. Bonds2

About methyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate

methyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate (PubChem CID 121307713) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is methyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate
PubChem CID121307713
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Namemethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(CO)cs1
InChIInChI=1S/C6H7NO3S/c1-10-6(9)5-7-4(2-8)3-11-5/h3,8H,2H2,1H3
InChIKeyQKXGPOVKFPIBME-UHFFFAOYSA-N
XLogP0.42
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate (CID 121307713) is methyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate is COC(=O)c1nc(CO)cs1.
What is the InChIKey of methyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate?
The InChIKey is QKXGPOVKFPIBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S/c1-10-6(9)5-7-4(2-8)3-11-5/h3,8H,2H2,1H3.
What are the key properties of methyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate?
methyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate has a molecular weight of 173.19 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 121307713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).