1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate

C21H19NO4S — CID 8766342

IUPAC1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCC(C)c1ccc(-c2nc(CC(=O)Oc3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C21H19NO4S/c1-13(2)14-3-5-15(6-4-14)21-22-16(11-27-21)9-20(23)26-17-7-8-18-19(10-17)25-12-24-18/h3-8,10-11,13H,9,12H2,1-2H3
InChIKeyPYOWVCHTNYTSOM-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.81
Rot. Bonds5

About 1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate

1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 8766342) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID8766342
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCC(C)c1ccc(-c2nc(CC(=O)Oc3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C21H19NO4S/c1-13(2)14-3-5-15(6-4-14)21-22-16(11-27-21)9-20(23)26-17-7-8-18-19(10-17)25-12-24-18/h3-8,10-11,13H,9,12H2,1-2H3
InChIKeyPYOWVCHTNYTSOM-UHFFFAOYSA-N
XLogP4.81
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]propan-2-one
CID 116890237
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
CID 7804997
(3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 18207023
1,3-benzodioxol-5-yl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 9044131
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 38041240
N-(1-aminopropan-2-yl)-2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 119584696
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 8850656
(4-chlorophenyl) 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 8764496
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 75375495
N-(1,3-benzodioxol-5-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 8776935
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 96548679

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of 1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate (CID 8766342) is 1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate is CC(C)c1ccc(-c2nc(CC(=O)Oc3ccc4c(c3)OCO4)cs2)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is PYOWVCHTNYTSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-13(2)14-3-5-15(6-4-14)21-22-16(11-27-21)9-20(23)26-17-7-8-18-19(10-17)25-12-24-18/h3-8,10-11,13H,9,12H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate?
1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 381.45 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8766342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).