4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one

C14H13NO3S — CID 94283855

IUPAC4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one
SMILESCC(=O)CCc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C14H13NO3S/c1-9(16)2-5-14-15-11(7-19-14)10-3-4-12-13(6-10)18-8-17-12/h3-4,6-7H,2,5,8H2,1H3
InChIKeyGEDFMYLEWMJQER-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.06
Rot. Bonds4

About 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one

4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one (PubChem CID 94283855) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one
PubChem CID94283855
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one
SMILESCC(=O)CCc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C14H13NO3S/c1-9(16)2-5-14-15-11(7-19-14)10-3-4-12-13(6-10)18-8-17-12/h3-4,6-7H,2,5,8H2,1H3
InChIKeyGEDFMYLEWMJQER-UHFFFAOYSA-N
XLogP3.06
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 9174003
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride
CID 120558505
N-(1,3-benzodioxol-5-yl)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 110426329
4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one
CID 82115866
N-(1,3-benzodioxol-5-yl)-3-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 110426325
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3880406
4-(1,3-benzodioxol-5-yl)-2-(piperidin-1-ylmethyl)-1,3-thiazole
CID 84566810
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methylimidazol-4-yl)propanamide
CID 99794755
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 2329444
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 18198225
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide
CID 39072128
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol
CID 116965872

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one (CID 94283855) is 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one is CC(=O)CCc1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one?
The InChIKey is GEDFMYLEWMJQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-9(16)2-5-14-15-11(7-19-14)10-3-4-12-13(6-10)18-8-17-12/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one?
4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one has a molecular weight of 275.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one is sourced from PubChem (CID 94283855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).