3-phenylspiro[1,3,4-thiadiazinane-2,3'-1H-indole]-2',5-dione

C16H13N3O2S — CID 4681651

IUPAC3-phenylspiro[1,3,4-thiadiazinane-2,3'-1H-indole]-2',5-dione
SMILESO=C1CSC2(C(=O)Nc3ccccc32)N(c2ccccc2)N1
InChIInChI=1S/C16H13N3O2S/c20-14-10-22-16(19(18-14)11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-15(16)21/h1-9H,10H2,(H,17,21)(H,18,20)
InChIKeyBANXUIONNXOYAU-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.08
Rot. Bonds1

About 3-phenylspiro[1,3,4-thiadiazinane-2,3'-1H-indole]-2',5-dione

3-phenylspiro[1,3,4-thiadiazinane-2,3'-1H-indole]-2',5-dione (PubChem CID 4681651) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-phenylspiro[1,3,4-thiadiazinane-2,3'-1H-indole]-2',5-dione.

Molecular Properties

Compound Name3-phenylspiro[1,3,4-thiadiazinane-2,3'-1H-indole]-2',5-dione
PubChem CID4681651
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name3-phenylspiro[1,3,4-thiadiazinane-2,3'-1H-indole]-2',5-dione
SMILESO=C1CSC2(C(=O)Nc3ccccc32)N(c2ccccc2)N1
InChIInChI=1S/C16H13N3O2S/c20-14-10-22-16(19(18-14)11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-15(16)21/h1-9H,10H2,(H,17,21)(H,18,20)
InChIKeyBANXUIONNXOYAU-UHFFFAOYSA-N
XLogP2.08
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenylspiro[1,3,4-thiadiazinane-2,3'-1H-indole]-2',5-dione?
The IUPAC name of 3-phenylspiro[1,3,4-thiadiazinane-2,3'-1H-indole]-2',5-dione (CID 4681651) is 3-phenylspiro[1,3,4-thiadiazinane-2,3'-1H-indole]-2',5-dione.
What is the SMILES notation for 3-phenylspiro[1,3,4-thiadiazinane-2,3'-1H-indole]-2',5-dione?
The canonical SMILES for 3-phenylspiro[1,3,4-thiadiazinane-2,3'-1H-indole]-2',5-dione is O=C1CSC2(C(=O)Nc3ccccc32)N(c2ccccc2)N1.
What is the InChIKey of 3-phenylspiro[1,3,4-thiadiazinane-2,3'-1H-indole]-2',5-dione?
The InChIKey is BANXUIONNXOYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c20-14-10-22-16(19(18-14)11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-15(16)21/h1-9H,10H2,(H,17,21)(H,18,20).
What are the key properties of 3-phenylspiro[1,3,4-thiadiazinane-2,3'-1H-indole]-2',5-dione?
3-phenylspiro[1,3,4-thiadiazinane-2,3'-1H-indole]-2',5-dione has a molecular weight of 311.37 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylspiro[1,3,4-thiadiazinane-2,3'-1H-indole]-2',5-dione is sourced from PubChem (CID 4681651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).