methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate

C9H13NO3S — CID 10998411

IUPACmethyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc([C@@H](O)C(C)C)n1
InChIInChI=1S/C9H13NO3S/c1-5(2)7(11)8-10-6(4-14-8)9(12)13-3/h4-5,7,11H,1-3H3/t7-/m0/s1
InChIKeyLKRYNDZJFVDDKM-ZETCQYMHSA-N
MW215.27 g/mol
LogP1.62
Rot. Bonds3

About methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate

methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate (PubChem CID 10998411) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
PubChem CID10998411
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Namemethyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc([C@@H](O)C(C)C)n1
InChIInChI=1S/C9H13NO3S/c1-5(2)7(11)8-10-6(4-14-8)9(12)13-3/h4-5,7,11H,1-3H3/t7-/m0/s1
InChIKeyLKRYNDZJFVDDKM-ZETCQYMHSA-N
XLogP1.62
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate (CID 10998411) is methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc([C@@H](O)C(C)C)n1.
What is the InChIKey of methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate?
The InChIKey is LKRYNDZJFVDDKM-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-5(2)7(11)8-10-6(4-14-8)9(12)13-3/h4-5,7,11H,1-3H3/t7-/m0/s1.
What are the key properties of methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate has a molecular weight of 215.27 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 10998411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).