methyl 2-[3-[5-(oxan-2-yloxy)pentoxy]phenyl]-1,3-thiazole-4-carboxylate

C21H27NO5S — CID 66816405

IUPACmethyl 2-[3-[5-(oxan-2-yloxy)pentoxy]phenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2cccc(OCCCCCOC3CCCCO3)c2)n1
InChIInChI=1S/C21H27NO5S/c1-24-21(23)18-15-28-20(22-18)16-8-7-9-17(14-16)25-11-4-2-5-12-26-19-10-3-6-13-27-19/h7-9,14-15,19H,2-6,10-13H2,1H3
InChIKeyOHNMBZZNUYYRNC-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.69
Rot. Bonds10

About methyl 2-[3-[5-(oxan-2-yloxy)pentoxy]phenyl]-1,3-thiazole-4-carboxylate

methyl 2-[3-[5-(oxan-2-yloxy)pentoxy]phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 66816405) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is methyl 2-[3-[5-(oxan-2-yloxy)pentoxy]phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[5-(oxan-2-yloxy)pentoxy]phenyl]-1,3-thiazole-4-carboxylate
PubChem CID66816405
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Namemethyl 2-[3-[5-(oxan-2-yloxy)pentoxy]phenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2cccc(OCCCCCOC3CCCCO3)c2)n1
InChIInChI=1S/C21H27NO5S/c1-24-21(23)18-15-28-20(22-18)16-8-7-9-17(14-16)25-11-4-2-5-12-26-19-10-3-6-13-27-19/h7-9,14-15,19H,2-6,10-13H2,1H3
InChIKeyOHNMBZZNUYYRNC-UHFFFAOYSA-N
XLogP4.69
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[3-[5-(oxan-2-yloxy)pentoxy]phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[3-[5-(oxan-2-yloxy)pentoxy]phenyl]-1,3-thiazole-4-carboxylate (CID 66816405) is methyl 2-[3-[5-(oxan-2-yloxy)pentoxy]phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[3-[5-(oxan-2-yloxy)pentoxy]phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[3-[5-(oxan-2-yloxy)pentoxy]phenyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(-c2cccc(OCCCCCOC3CCCCO3)c2)n1.
What is the InChIKey of methyl 2-[3-[5-(oxan-2-yloxy)pentoxy]phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is OHNMBZZNUYYRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-24-21(23)18-15-28-20(22-18)16-8-7-9-17(14-16)25-11-4-2-5-12-26-19-10-3-6-13-27-19/h7-9,14-15,19H,2-6,10-13H2,1H3.
What are the key properties of methyl 2-[3-[5-(oxan-2-yloxy)pentoxy]phenyl]-1,3-thiazole-4-carboxylate?
methyl 2-[3-[5-(oxan-2-yloxy)pentoxy]phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5-(oxan-2-yloxy)pentoxy]phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 66816405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).