5-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one

C14H15N3O2S — CID 15111517

IUPAC5-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCC1SC(=O)NN=C1c1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C14H15N3O2S/c1-7-11(16-17-13(19)20-7)8-4-5-10-9(6-8)14(2,3)12(18)15-10/h4-7H,1-3H3,(H,15,18)(H,17,19)
InChIKeyLERGZMBXLBAASW-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.47
Rot. Bonds1

About 5-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one

5-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one (PubChem CID 15111517) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 5-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name5-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
PubChem CID15111517
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name5-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCC1SC(=O)NN=C1c1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C14H15N3O2S/c1-7-11(16-17-13(19)20-7)8-4-5-10-9(6-8)14(2,3)12(18)15-10/h4-7H,1-3H3,(H,15,18)(H,17,19)
InChIKeyLERGZMBXLBAASW-UHFFFAOYSA-N
XLogP2.47
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one?
The IUPAC name of 5-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one (CID 15111517) is 5-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 5-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one?
The canonical SMILES for 5-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one is CC1SC(=O)NN=C1c1ccc2c(c1)C(C)(C)C(=O)N2.
What is the InChIKey of 5-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one?
The InChIKey is LERGZMBXLBAASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-7-11(16-17-13(19)20-7)8-4-5-10-9(6-8)14(2,3)12(18)15-10/h4-7H,1-3H3,(H,15,18)(H,17,19).
What are the key properties of 5-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one?
5-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one has a molecular weight of 289.36 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 15111517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).