1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-dione

C13H9NO4S — CID 59213856

IUPAC1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-dione
SMILESCc1csc(C(=O)C(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H9NO4S/c1-7-5-19-13(14-7)12(16)11(15)8-2-3-9-10(4-8)18-6-17-9/h2-5H,6H2,1H3
InChIKeyGUWCFRGXLDXKPY-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.25
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-dione

1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-dione (PubChem CID 59213856) has the molecular formula C13H9NO4S and a molecular weight of 275.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-dione
PubChem CID59213856
Molecular FormulaC13H9NO4S
Molecular Weight275.28 g/mol
Exact Mass275.03
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-dione
SMILESCc1csc(C(=O)C(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H9NO4S/c1-7-5-19-13(14-7)12(16)11(15)8-2-3-9-10(4-8)18-6-17-9/h2-5H,6H2,1H3
InChIKeyGUWCFRGXLDXKPY-UHFFFAOYSA-N
XLogP2.25
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 55813133
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-1,3-thiazole-2-carboxamide
CID 110696238
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 47044607
(2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556797
1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone
CID 68885000
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
(Z)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2288778
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 75364917
CID 59303845
CID 59303845
(2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 8892627
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)-4-oxobutanamide
CID 51158632

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-dione (CID 59213856) is 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-dione is Cc1csc(C(=O)C(=O)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-dione?
The InChIKey is GUWCFRGXLDXKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4S/c1-7-5-19-13(14-7)12(16)11(15)8-2-3-9-10(4-8)18-6-17-9/h2-5H,6H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-dione?
1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-dione has a molecular weight of 275.28 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethane-1,2-dione is sourced from PubChem (CID 59213856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).