5'-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one

C14H13N3O2S3 — CID 15111540

IUPAC5'-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
SMILESCC1SC(=O)NN=C1c1ccc2c(c1)C1(SCCS1)C(=O)N2
InChIInChI=1S/C14H13N3O2S3/c1-7-11(16-17-13(19)22-7)8-2-3-10-9(6-8)14(12(18)15-10)20-4-5-21-14/h2-3,6-7H,4-5H2,1H3,(H,15,18)(H,17,19)
InChIKeyJXDFPUSSHDJUMY-UHFFFAOYSA-N
MW351.48 g/mol
LogP2.82
Rot. Bonds1

About 5'-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one

5'-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one (PubChem CID 15111540) has the molecular formula C14H13N3O2S3 and a molecular weight of 351.48 g/mol. Its IUPAC name is 5'-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name5'-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
PubChem CID15111540
Molecular FormulaC14H13N3O2S3
Molecular Weight351.48 g/mol
Exact Mass351.02
IUPAC Name5'-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
SMILESCC1SC(=O)NN=C1c1ccc2c(c1)C1(SCCS1)C(=O)N2
InChIInChI=1S/C14H13N3O2S3/c1-7-11(16-17-13(19)22-7)8-2-3-10-9(6-8)14(12(18)15-10)20-4-5-21-14/h2-3,6-7H,4-5H2,1H3,(H,15,18)(H,17,19)
InChIKeyJXDFPUSSHDJUMY-UHFFFAOYSA-N
XLogP2.82
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5'-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)spiro[1,3-dithiolane-2,3'-1H-indole]-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

Related Compounds

Indolidan
CID 5284402
Adamts-5-IN-2
CID 3136571
10-Ethyl-5-(4-methylphenyl)spiro[1,3,4-thiadiazoline-2,3'-indoline]-7-one
CID 3136668
3,3-dimethyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1H-indol-2-one
CID 10084561
Thiadiazole derivative, 14
CID 3872724
2H-Indol-2-one, 5-(1,6-dihydro-6-oxo-3-pyridazinyl)-1,3-dihydro-3,3-dimethyl-
CID 184661
5'-methylspiro[1,3-dithiolane-2,3'-indol]-2'(1'H)-one
CID 1262426
6-methyl-5-(2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 9947843
5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)spiro[1H-indole-3,1'-cyclopentane]-2-one
CID 13728290
5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one
CID 13728294
1,3-dihydro-5(3,6-dihydro-6-methyl-2-oxo-2H-1,3,4 thiadiazin-5-yl)-3,3 dimethyl-2H-indol-2-one
CID 15111517
6-methyl-5-(3,3,7-trimethyl-2-oxo-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 15111538

Frequently Asked Questions

What is the IUPAC name of 5'-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one?
The IUPAC name of 5'-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one (CID 15111540) is 5'-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one.
What is the SMILES notation for 5'-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one?
The canonical SMILES for 5'-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one is CC1SC(=O)NN=C1c1ccc2c(c1)C1(SCCS1)C(=O)N2.
What is the InChIKey of 5'-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one?
The InChIKey is JXDFPUSSHDJUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S3/c1-7-11(16-17-13(19)22-7)8-2-3-10-9(6-8)14(12(18)15-10)20-4-5-21-14/h2-3,6-7H,4-5H2,1H3,(H,15,18)(H,17,19).
What are the key properties of 5'-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one?
5'-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one has a molecular weight of 351.48 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one is sourced from PubChem (CID 15111540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).