3-hexyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one

C21H28N2O2S — CID 2868193

IUPAC3-hexyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one
SMILESCCCCCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O
InChIInChI=1S/C21H28N2O2S/c1-4-5-6-7-8-16-13-21(3,25-19(16)24)18-14-26-20(23-18)22-17-11-9-15(2)10-12-17/h9-12,14,16H,4-8,13H2,1-3H3,(H,22,23)
InChIKeyIEKIFXSJHKVQDS-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.94
Rot. Bonds8

About 3-hexyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one

3-hexyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one (PubChem CID 2868193) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 3-hexyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one.

Molecular Properties

Compound Name3-hexyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one
PubChem CID2868193
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name3-hexyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one
SMILESCCCCCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O
InChIInChI=1S/C21H28N2O2S/c1-4-5-6-7-8-16-13-21(3,25-19(16)24)18-14-26-20(23-18)22-17-11-9-15(2)10-12-17/h9-12,14,16H,4-8,13H2,1-3H3,(H,22,23)
InChIKeyIEKIFXSJHKVQDS-UHFFFAOYSA-N
XLogP5.94
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.94
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 3-hexyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one?
The IUPAC name of 3-hexyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one (CID 2868193) is 3-hexyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one.
What is the SMILES notation for 3-hexyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one?
The canonical SMILES for 3-hexyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one is CCCCCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O.
What is the InChIKey of 3-hexyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one?
The InChIKey is IEKIFXSJHKVQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-4-5-6-7-8-16-13-21(3,25-19(16)24)18-14-26-20(23-18)22-17-11-9-15(2)10-12-17/h9-12,14,16H,4-8,13H2,1-3H3,(H,22,23).
What are the key properties of 3-hexyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one?
3-hexyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one has a molecular weight of 372.53 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one is sourced from PubChem (CID 2868193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).