3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynyl-[1,3]thiazolo[4,5-c]thiazin-4-ol

C15H12N2O3S2 — CID 87068076

IUPAC3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynyl-[1,3]thiazolo[4,5-c]thiazin-4-ol
SMILESC#CCN1c2ncsc2C(O)=C(c2ccccc2C)S1(=O)=O
InChIInChI=1S/C15H12N2O3S2/c1-3-8-17-15-13(21-9-16-15)12(18)14(22(17,19)20)11-7-5-4-6-10(11)2/h1,4-7,9,18H,8H2,2H3
InChIKeyAYRNGNNWSFROAT-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.62
Rot. Bonds2

About 3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynyl-[1,3]thiazolo[4,5-c]thiazin-4-ol

3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynyl-[1,3]thiazolo[4,5-c]thiazin-4-ol (PubChem CID 87068076) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynyl-[1,3]thiazolo[4,5-c]thiazin-4-ol.

Molecular Properties

Compound Name3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynyl-[1,3]thiazolo[4,5-c]thiazin-4-ol
PubChem CID87068076
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Name3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynyl-[1,3]thiazolo[4,5-c]thiazin-4-ol
SMILESC#CCN1c2ncsc2C(O)=C(c2ccccc2C)S1(=O)=O
InChIInChI=1S/C15H12N2O3S2/c1-3-8-17-15-13(21-9-16-15)12(18)14(22(17,19)20)11-7-5-4-6-10(11)2/h1,4-7,9,18H,8H2,2H3
InChIKeyAYRNGNNWSFROAT-UHFFFAOYSA-N
XLogP2.62
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynyl-[1,3]thiazolo[4,5-c]thiazin-4-ol with MolForge

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Related Compounds

carbanide;ethane;6-(2-methylphenyl)-5,5-dioxo-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-c]thiazin-7-ol;yttrium
CID 159338038
carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynylpyrido[4,3-c]thiazin-4-ol;yttrium
CID 161370265
carbanide;ethane;3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynylfuro[2,3-c]thiazin-4-ol;yttrium
CID 158365906
carbanide;1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxo-[1,3]thiazolo[5,4-c]thiazin-4-ol;ethane;yttrium
CID 158137082
1-ethyl-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol
CID 66600094
carbanide;ethane;1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol;yttrium
CID 159036934
6-methyl-3-(2-methylphenyl)-2,2-dioxo-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]thiazin-4-ol
CID 66600095
3-(2-methylphenyl)-2,2-dioxo-1-prop-2-enylpyrido[3,4-c]thiazin-4-ol
CID 66678276
methyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate
CID 53271159
carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynylthieno[3,2-b]pyridin-5-one;yttrium
CID 160655599
carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-prop-2-ynyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-one;yttrium
CID 159411297
3-ethyl-4-hydroxy-2-methyl-5-(2-methylphenyl)-7-prop-2-ynylthieno[2,3-b]pyridin-6-one
CID 87068142

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynyl-[1,3]thiazolo[4,5-c]thiazin-4-ol?
The IUPAC name of 3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynyl-[1,3]thiazolo[4,5-c]thiazin-4-ol (CID 87068076) is 3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynyl-[1,3]thiazolo[4,5-c]thiazin-4-ol.
What is the SMILES notation for 3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynyl-[1,3]thiazolo[4,5-c]thiazin-4-ol?
The canonical SMILES for 3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynyl-[1,3]thiazolo[4,5-c]thiazin-4-ol is C#CCN1c2ncsc2C(O)=C(c2ccccc2C)S1(=O)=O.
What is the InChIKey of 3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynyl-[1,3]thiazolo[4,5-c]thiazin-4-ol?
The InChIKey is AYRNGNNWSFROAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S2/c1-3-8-17-15-13(21-9-16-15)12(18)14(22(17,19)20)11-7-5-4-6-10(11)2/h1,4-7,9,18H,8H2,2H3.
What are the key properties of 3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynyl-[1,3]thiazolo[4,5-c]thiazin-4-ol?
3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynyl-[1,3]thiazolo[4,5-c]thiazin-4-ol has a molecular weight of 332.41 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2,2-dioxo-1-prop-2-ynyl-[1,3]thiazolo[4,5-c]thiazin-4-ol is sourced from PubChem (CID 87068076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).