2-(1,3-benzodioxol-5-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]thiazin-4-yl)ethanone

C16H14N2O3S — CID 122143975

IUPAC2-(1,3-benzodioxol-5-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]thiazin-4-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCSc2ccncc21
InChIInChI=1S/C16H14N2O3S/c19-16(8-11-1-2-13-14(7-11)21-10-20-13)18-5-6-22-15-3-4-17-9-12(15)18/h1-4,7,9H,5-6,8,10H2
InChIKeyHBXMYVBZEBHLAZ-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.49
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]thiazin-4-yl)ethanone

2-(1,3-benzodioxol-5-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]thiazin-4-yl)ethanone (PubChem CID 122143975) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]thiazin-4-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]thiazin-4-yl)ethanone
PubChem CID122143975
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]thiazin-4-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCSc2ccncc21
InChIInChI=1S/C16H14N2O3S/c19-16(8-11-1-2-13-14(7-11)21-10-20-13)18-5-6-22-15-3-4-17-9-12(15)18/h1-4,7,9H,5-6,8,10H2
InChIKeyHBXMYVBZEBHLAZ-UHFFFAOYSA-N
XLogP2.49
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 8891480
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
2-(1,3-benzodioxol-5-yl)-1-(1,3-oxazol-5-yl)ethanone
CID 168896066
2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 71938374
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide
CID 56559724
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 43299599
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)ethanone
CID 136520539
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 110854152

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]thiazin-4-yl)ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]thiazin-4-yl)ethanone (CID 122143975) is 2-(1,3-benzodioxol-5-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]thiazin-4-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]thiazin-4-yl)ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]thiazin-4-yl)ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CCSc2ccncc21.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]thiazin-4-yl)ethanone?
The InChIKey is HBXMYVBZEBHLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c19-16(8-11-1-2-13-14(7-11)21-10-20-13)18-5-6-22-15-3-4-17-9-12(15)18/h1-4,7,9H,5-6,8,10H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]thiazin-4-yl)ethanone?
2-(1,3-benzodioxol-5-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]thiazin-4-yl)ethanone has a molecular weight of 314.37 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]thiazin-4-yl)ethanone is sourced from PubChem (CID 122143975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).