2-[5-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-oxo-1H-indol-3-ylidene]propanedinitrile

C15H9N5O2S — CID 54472497

IUPAC2-[5-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-oxo-1H-indol-3-ylidene]propanedinitrile
SMILESCC1SC(=O)NN=C1c1ccc2c(c1)C(=C(C#N)C#N)C(=O)N2
InChIInChI=1S/C15H9N5O2S/c1-7-13(19-20-15(22)23-7)8-2-3-11-10(4-8)12(14(21)18-11)9(5-16)6-17/h2-4,7H,1H3,(H,18,21)(H,20,22)
InChIKeyXJHMKLVPGFMNHU-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.99
Rot. Bonds1

About 2-[5-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-oxo-1H-indol-3-ylidene]propanedinitrile

2-[5-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-oxo-1H-indol-3-ylidene]propanedinitrile (PubChem CID 54472497) has the molecular formula C15H9N5O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-[5-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-oxo-1H-indol-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-oxo-1H-indol-3-ylidene]propanedinitrile
PubChem CID54472497
Molecular FormulaC15H9N5O2S
Molecular Weight323.34 g/mol
Exact Mass323.05
IUPAC Name2-[5-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-oxo-1H-indol-3-ylidene]propanedinitrile
SMILESCC1SC(=O)NN=C1c1ccc2c(c1)C(=C(C#N)C#N)C(=O)N2
InChIInChI=1S/C15H9N5O2S/c1-7-13(19-20-15(22)23-7)8-2-3-11-10(4-8)12(14(21)18-11)9(5-16)6-17/h2-4,7H,1H3,(H,18,21)(H,20,22)
InChIKeyXJHMKLVPGFMNHU-UHFFFAOYSA-N
XLogP1.99
TPSA118.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-oxo-1H-indol-3-ylidene]propanedinitrile?
The IUPAC name of 2-[5-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-oxo-1H-indol-3-ylidene]propanedinitrile (CID 54472497) is 2-[5-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-oxo-1H-indol-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-oxo-1H-indol-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-oxo-1H-indol-3-ylidene]propanedinitrile is CC1SC(=O)NN=C1c1ccc2c(c1)C(=C(C#N)C#N)C(=O)N2.
What is the InChIKey of 2-[5-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-oxo-1H-indol-3-ylidene]propanedinitrile?
The InChIKey is XJHMKLVPGFMNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O2S/c1-7-13(19-20-15(22)23-7)8-2-3-11-10(4-8)12(14(21)18-11)9(5-16)6-17/h2-4,7H,1H3,(H,18,21)(H,20,22).
What are the key properties of 2-[5-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-oxo-1H-indol-3-ylidene]propanedinitrile?
2-[5-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-oxo-1H-indol-3-ylidene]propanedinitrile has a molecular weight of 323.34 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-oxo-1H-indol-3-ylidene]propanedinitrile is sourced from PubChem (CID 54472497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).