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

C14H15N3O3S2 — CID 666352

IUPAC3-methyl-6-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(S(=O)(=O)CC2CSc3nnc(C)c(=O)n32)cc1
InChIInChI=1S/C14H15N3O3S2/c1-9-3-5-12(6-4-9)22(19,20)8-11-7-21-14-16-15-10(2)13(18)17(11)14/h3-6,11H,7-8H2,1-2H3
InChIKeyZIFBRVPEBZOERC-UHFFFAOYSA-N
MW337.43 g/mol
LogP1.38
Rot. Bonds3

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

3-methyl-6-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 666352) has the molecular formula C14H15N3O3S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 3-methyl-6-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-methyl-6-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID666352
Molecular FormulaC14H15N3O3S2
Molecular Weight337.43 g/mol
Exact Mass337.06
IUPAC Name3-methyl-6-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(S(=O)(=O)CC2CSc3nnc(C)c(=O)n32)cc1
InChIInChI=1S/C14H15N3O3S2/c1-9-3-5-12(6-4-9)22(19,20)8-11-7-21-14-16-15-10(2)13(18)17(11)14/h3-6,11H,7-8H2,1-2H3
InChIKeyZIFBRVPEBZOERC-UHFFFAOYSA-N
XLogP1.38
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-6-[(phenylsulfonyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one
CID 667001
7-amino-3-{[(4-methylphenyl)sulfonyl]methyl}-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 667334
3-Methyl-6-(naphthalen-2-ylsulfonylmethyl)-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one
CID 4007250
N-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-2-[(4-methylphenyl)thio]acetamide
CID 2940172
(NZ)-N-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide
CID 6507304
6-ethyl-7-methyl-3-{[(4-methylphenyl)sulfonyl]methyl}-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 6484332
(NZ)-N-(5,5-dimethyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide
CID 18774904
N-[(2E)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzene-1-sulfonamide
CID 2133646
(E)-N-(3-ethyl-4-oxothiazolidin-2-ylidene)-4-methylbenzenesulfonamide
CID 5639593
7-Imino-3-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 145925034
N-[(2E)-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzene-1-sulfonamide
CID 1388261
(6R)-3-methyl-6-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one
CID 1846213

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-methyl-6-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one (CID 666352) is 3-methyl-6-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-methyl-6-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-methyl-6-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one is Cc1ccc(S(=O)(=O)CC2CSc3nnc(C)c(=O)n32)cc1.
What is the InChIKey of 3-methyl-6-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is ZIFBRVPEBZOERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S2/c1-9-3-5-12(6-4-9)22(19,20)8-11-7-21-14-16-15-10(2)13(18)17(11)14/h3-6,11H,7-8H2,1-2H3.
What are the key properties of 3-methyl-6-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one?
3-methyl-6-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 337.43 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 666352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).