methyl 7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]heptanoate

C12H19NO3S — CID 21406412

IUPACmethyl 7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]heptanoate
SMILESCOC(=O)CCCCCCc1ncsc1CO
InChIInChI=1S/C12H19NO3S/c1-16-12(15)7-5-3-2-4-6-10-11(8-14)17-9-13-10/h9,14H,2-8H2,1H3
InChIKeyASPPHQXWJMEETJ-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.30
Rot. Bonds8

About methyl 7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]heptanoate

methyl 7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]heptanoate (PubChem CID 21406412) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is methyl 7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]heptanoate
PubChem CID21406412
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Namemethyl 7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]heptanoate
SMILESCOC(=O)CCCCCCc1ncsc1CO
InChIInChI=1S/C12H19NO3S/c1-16-12(15)7-5-3-2-4-6-10-11(8-14)17-9-13-10/h9,14H,2-8H2,1H3
InChIKeyASPPHQXWJMEETJ-UHFFFAOYSA-N
XLogP2.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]heptanoate?
The IUPAC name of methyl 7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]heptanoate (CID 21406412) is methyl 7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]heptanoate.
What is the SMILES notation for methyl 7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]heptanoate?
The canonical SMILES for methyl 7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]heptanoate is COC(=O)CCCCCCc1ncsc1CO.
What is the InChIKey of methyl 7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]heptanoate?
The InChIKey is ASPPHQXWJMEETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-16-12(15)7-5-3-2-4-6-10-11(8-14)17-9-13-10/h9,14H,2-8H2,1H3.
What are the key properties of methyl 7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]heptanoate?
methyl 7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]heptanoate has a molecular weight of 257.35 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]heptanoate is sourced from PubChem (CID 21406412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).