1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone

C13H11NO3S — CID 55102198

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1cnc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C13H11NO3S/c1-8(15)12-7-14-13(18-12)9-2-3-10-11(6-9)17-5-4-16-10/h2-3,6-7H,4-5H2,1H3
InChIKeyDHUGEHRNJHYJRN-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.78
Rot. Bonds2

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone (PubChem CID 55102198) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone
PubChem CID55102198
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1cnc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C13H11NO3S/c1-8(15)12-7-14-13(18-12)9-2-3-10-11(6-9)17-5-4-16-10/h2-3,6-7H,4-5H2,1H3
InChIKeyDHUGEHRNJHYJRN-UHFFFAOYSA-N
XLogP2.78
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanone;ethane
CID 143027008
2-(1,3-benzodioxol-5-yl)-N-[2-(ethylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 119506283
1-[2-(3,5-dichlorophenyl)-1,3-thiazol-5-yl]ethanone
CID 62652441
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 95277481
N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 119569852
2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-cyclopropylethyl]-N-methyl-1,3-thiazole-5-carboxamide
CID 95327744
1-[2-(3-bromo-4-chlorophenyl)-1,3-thiazol-5-yl]ethanone
CID 115568074
4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 119204381
N-(3-amino-4-methylpentyl)-2-(1,3-benzodioxol-5-yl)-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 119658740
cis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678065
2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde
CID 61282299
2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 119511510

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone (CID 55102198) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone is CC(=O)c1cnc(-c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is DHUGEHRNJHYJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c1-8(15)12-7-14-13(18-12)9-2-3-10-11(6-9)17-5-4-16-10/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 261.30 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 55102198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).