1-[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]ethanone

C12H8ClNO3S — CID 64542813

IUPAC1-[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(-c2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C12H8ClNO3S/c1-6(15)9-4-18-12(14-9)7-2-8(13)11-10(3-7)16-5-17-11/h2-4H,5H2,1H3
InChIKeyBWMHNRQBWQWZJF-UHFFFAOYSA-N
MW281.72 g/mol
LogP3.39
Rot. Bonds2

About 1-[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]ethanone

1-[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]ethanone (PubChem CID 64542813) has the molecular formula C12H8ClNO3S and a molecular weight of 281.72 g/mol. Its IUPAC name is 1-[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]ethanone
PubChem CID64542813
Molecular FormulaC12H8ClNO3S
Molecular Weight281.72 g/mol
Exact Mass280.99
IUPAC Name1-[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(-c2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C12H8ClNO3S/c1-6(15)9-4-18-12(14-9)7-2-8(13)11-10(3-7)16-5-17-11/h2-4H,5H2,1H3
InChIKeyBWMHNRQBWQWZJF-UHFFFAOYSA-N
XLogP3.39
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]ethanone (CID 64542813) is 1-[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]ethanone is CC(=O)c1csc(-c2cc(Cl)c3c(c2)OCO3)n1.
What is the InChIKey of 1-[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is BWMHNRQBWQWZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO3S/c1-6(15)9-4-18-12(14-9)7-2-8(13)11-10(3-7)16-5-17-11/h2-4H,5H2,1H3.
What are the key properties of 1-[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]ethanone?
1-[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 281.72 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 64542813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).