1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone

C14H13NO2S2 — CID 106600843

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
SMILESCc1csc(CC(=O)C2CSc3ccccc3O2)n1
InChIInChI=1S/C14H13NO2S2/c1-9-7-19-14(15-9)6-10(16)12-8-18-13-5-3-2-4-11(13)17-12/h2-5,7,12H,6,8H2,1H3
InChIKeyNXYSXPUVYNLAAQ-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.12
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone (PubChem CID 106600843) has the molecular formula C14H13NO2S2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
PubChem CID106600843
Molecular FormulaC14H13NO2S2
Molecular Weight291.40 g/mol
Exact Mass291.04
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
SMILESCc1csc(CC(=O)C2CSc3ccccc3O2)n1
InChIInChI=1S/C14H13NO2S2/c1-9-7-19-14(15-9)6-10(16)12-8-18-13-5-3-2-4-11(13)17-12/h2-5,7,12H,6,8H2,1H3
InChIKeyNXYSXPUVYNLAAQ-UHFFFAOYSA-N
XLogP3.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone
CID 106600749
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 106600644
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 106600757
(2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
CID 95295979
2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
CID 106600667
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone
CID 106600735
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone
CID 106600878
2-[[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 125154130
2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
CID 106600819
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone
CID 106600800
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one
CID 106600845
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 106600796

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone (CID 106600843) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone is Cc1csc(CC(=O)C2CSc3ccccc3O2)n1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
The InChIKey is NXYSXPUVYNLAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S2/c1-9-7-19-14(15-9)6-10(16)12-8-18-13-5-3-2-4-11(13)17-12/h2-5,7,12H,6,8H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone has a molecular weight of 291.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 106600843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).