(2-methyl-1,3-thiazol-4-yl)methyl 4-(hydroxymethyl)benzoate

C13H13NO3S — CID 2540827

IUPAC(2-methyl-1,3-thiazol-4-yl)methyl 4-(hydroxymethyl)benzoate
SMILESCc1nc(COC(=O)c2ccc(CO)cc2)cs1
InChIInChI=1S/C13H13NO3S/c1-9-14-12(8-18-9)7-17-13(16)11-4-2-10(6-15)3-5-11/h2-5,8,15H,6-7H2,1H3
InChIKeyGEHAHCNLWASWDF-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.30
Rot. Bonds4

About (2-methyl-1,3-thiazol-4-yl)methyl 4-(hydroxymethyl)benzoate

(2-methyl-1,3-thiazol-4-yl)methyl 4-(hydroxymethyl)benzoate (PubChem CID 2540827) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)methyl 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)methyl 4-(hydroxymethyl)benzoate
PubChem CID2540827
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name(2-methyl-1,3-thiazol-4-yl)methyl 4-(hydroxymethyl)benzoate
SMILESCc1nc(COC(=O)c2ccc(CO)cc2)cs1
InChIInChI=1S/C13H13NO3S/c1-9-14-12(8-18-9)7-17-13(16)11-4-2-10(6-15)3-5-11/h2-5,8,15H,6-7H2,1H3
InChIKeyGEHAHCNLWASWDF-UHFFFAOYSA-N
XLogP2.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 4-(hydroxymethyl)benzoate?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 4-(hydroxymethyl)benzoate (CID 2540827) is (2-methyl-1,3-thiazol-4-yl)methyl 4-(hydroxymethyl)benzoate.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)methyl 4-(hydroxymethyl)benzoate?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)methyl 4-(hydroxymethyl)benzoate is Cc1nc(COC(=O)c2ccc(CO)cc2)cs1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)methyl 4-(hydroxymethyl)benzoate?
The InChIKey is GEHAHCNLWASWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-9-14-12(8-18-9)7-17-13(16)11-4-2-10(6-15)3-5-11/h2-5,8,15H,6-7H2,1H3.
What are the key properties of (2-methyl-1,3-thiazol-4-yl)methyl 4-(hydroxymethyl)benzoate?
(2-methyl-1,3-thiazol-4-yl)methyl 4-(hydroxymethyl)benzoate has a molecular weight of 263.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)methyl 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 2540827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).