methyl 2-[2-(3-methyl-4-oct-1-enylphenoxy)acetyl]-1,3-thiazole-4-carboxylate

C22H27NO4S — CID 146899422

IUPACmethyl 2-[2-(3-methyl-4-oct-1-enylphenoxy)acetyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCC=Cc1ccc(OCC(=O)c2nc(C(=O)OC)cs2)cc1C
InChIInChI=1S/C22H27NO4S/c1-4-5-6-7-8-9-10-17-11-12-18(13-16(17)2)27-14-20(24)21-23-19(15-28-21)22(25)26-3/h9-13,15H,4-8,14H2,1-3H3
InChIKeyKVEYMVAVIHDSNH-UHFFFAOYSA-N
MW401.53 g/mol
LogP5.48
Rot. Bonds11

About methyl 2-[2-(3-methyl-4-oct-1-enylphenoxy)acetyl]-1,3-thiazole-4-carboxylate

methyl 2-[2-(3-methyl-4-oct-1-enylphenoxy)acetyl]-1,3-thiazole-4-carboxylate (PubChem CID 146899422) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is methyl 2-[2-(3-methyl-4-oct-1-enylphenoxy)acetyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-methyl-4-oct-1-enylphenoxy)acetyl]-1,3-thiazole-4-carboxylate
PubChem CID146899422
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Namemethyl 2-[2-(3-methyl-4-oct-1-enylphenoxy)acetyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCC=Cc1ccc(OCC(=O)c2nc(C(=O)OC)cs2)cc1C
InChIInChI=1S/C22H27NO4S/c1-4-5-6-7-8-9-10-17-11-12-18(13-16(17)2)27-14-20(24)21-23-19(15-28-21)22(25)26-3/h9-13,15H,4-8,14H2,1-3H3
InChIKeyKVEYMVAVIHDSNH-UHFFFAOYSA-N
XLogP5.48
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(3-methyl-4-oct-1-enylphenoxy)acetyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[2-(3-methyl-4-oct-1-enylphenoxy)acetyl]-1,3-thiazole-4-carboxylate (CID 146899422) is methyl 2-[2-(3-methyl-4-oct-1-enylphenoxy)acetyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-methyl-4-oct-1-enylphenoxy)acetyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-(3-methyl-4-oct-1-enylphenoxy)acetyl]-1,3-thiazole-4-carboxylate is CCCCCCC=Cc1ccc(OCC(=O)c2nc(C(=O)OC)cs2)cc1C.
What is the InChIKey of methyl 2-[2-(3-methyl-4-oct-1-enylphenoxy)acetyl]-1,3-thiazole-4-carboxylate?
The InChIKey is KVEYMVAVIHDSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-4-5-6-7-8-9-10-17-11-12-18(13-16(17)2)27-14-20(24)21-23-19(15-28-21)22(25)26-3/h9-13,15H,4-8,14H2,1-3H3.
What are the key properties of methyl 2-[2-(3-methyl-4-oct-1-enylphenoxy)acetyl]-1,3-thiazole-4-carboxylate?
methyl 2-[2-(3-methyl-4-oct-1-enylphenoxy)acetyl]-1,3-thiazole-4-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-methyl-4-oct-1-enylphenoxy)acetyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 146899422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).