6-(benzenesulfonylmethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one

C13H13N3O3S2 — CID 667001

IUPAC6-(benzenesulfonylmethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2n(c1=O)C(CS(=O)(=O)c1ccccc1)CS2
InChIInChI=1S/C13H13N3O3S2/c1-9-12(17)16-10(7-20-13(16)15-14-9)8-21(18,19)11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3
InChIKeyADUSYBWMVRDSDE-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.07
Rot. Bonds3

About 6-(benzenesulfonylmethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one

6-(benzenesulfonylmethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 667001) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 6-(benzenesulfonylmethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-(benzenesulfonylmethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID667001
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC Name6-(benzenesulfonylmethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2n(c1=O)C(CS(=O)(=O)c1ccccc1)CS2
InChIInChI=1S/C13H13N3O3S2/c1-9-12(17)16-10(7-20-13(16)15-14-9)8-21(18,19)11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3
InChIKeyADUSYBWMVRDSDE-UHFFFAOYSA-N
XLogP1.07
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(benzenesulfonylmethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one with MolForge

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Related Compounds

N-[(2Z)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 9660877
3-methyl-6-{[(4-methylphenyl)sulfonyl]methyl}-6,7-dihydro-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one
CID 666352
N-[(2Z)-3-ethyl-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 6516792
7-amino-3-[(phenylsulfonyl)methyl]-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 5196327
(E)-N-(3-cyclohexyl-4-oxothiazolidin-2-ylidene)benzenesulfonamide
CID 5640470
N-[(2Z)-3-cyclohexyl-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 9619044
N-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)benzenesulfonamide
CID 2341102
CID 3683002
CID 3683002
(E)-N-(3-ethyl-5-methyl-4-oxothiazolidin-2-ylidene)-4-fluorobenzenesulfonamide
CID 5894093
N-[(5R)-3-ethyl-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 2141660
N-[(5S)-3-ethyl-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 2141662
3-(Benzenesulfonylmethyl)-7-imino-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 145925033

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonylmethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 6-(benzenesulfonylmethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one (CID 667001) is 6-(benzenesulfonylmethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 6-(benzenesulfonylmethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 6-(benzenesulfonylmethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one is Cc1nnc2n(c1=O)C(CS(=O)(=O)c1ccccc1)CS2.
What is the InChIKey of 6-(benzenesulfonylmethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is ADUSYBWMVRDSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c1-9-12(17)16-10(7-20-13(16)15-14-9)8-21(18,19)11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3.
What are the key properties of 6-(benzenesulfonylmethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one?
6-(benzenesulfonylmethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 323.40 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonylmethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 667001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).