2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone

C13H12N2O2S — CID 114984049

IUPAC2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone
SMILESO=C(CC1OCCc2ccccc21)c1csnn1
InChIInChI=1S/C13H12N2O2S/c16-12(11-8-18-15-14-11)7-13-10-4-2-1-3-9(10)5-6-17-13/h1-4,8,13H,5-7H2
InChIKeyBJGSMZBIQBTVAI-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.42
Rot. Bonds3

About 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone (PubChem CID 114984049) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone
PubChem CID114984049
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone
SMILESO=C(CC1OCCc2ccccc21)c1csnn1
InChIInChI=1S/C13H12N2O2S/c16-12(11-8-18-15-14-11)7-13-10-4-2-1-3-9(10)5-6-17-13/h1-4,8,13H,5-7H2
InChIKeyBJGSMZBIQBTVAI-UHFFFAOYSA-N
XLogP2.42
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone
CID 79723675
1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114982980
2-(3,4-dihydro-1H-isochromen-1-yl)-1-pyridazin-4-ylethanone
CID 114984026
1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977069
2-cyclopropyl-2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]acetic acid
CID 119213291
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-3-pyridinyl)ethanone
CID 114984021
1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977102
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 114977236
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 99107193
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone
CID 80621935

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone (CID 114984049) is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone is O=C(CC1OCCc2ccccc21)c1csnn1.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone?
The InChIKey is BJGSMZBIQBTVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c16-12(11-8-18-15-14-11)7-13-10-4-2-1-3-9(10)5-6-17-13/h1-4,8,13H,5-7H2.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone?
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone has a molecular weight of 260.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone is sourced from PubChem (CID 114984049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).