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

C15H15N3O2S — CID 70040946

IUPAC6-methyl-5-(2-oxo-3-propylidene-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCCC=C1C(=O)Nc2ccc(C3=NNC(=O)SC3C)cc21
InChIInChI=1S/C15H15N3O2S/c1-3-4-10-11-7-9(5-6-12(11)16-14(10)19)13-8(2)21-15(20)18-17-13/h4-8H,3H2,1-2H3,(H,16,19)(H,18,20)
InChIKeyAPVUDVBWNWUOON-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.98
Rot. Bonds2

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

6-methyl-5-(2-oxo-3-propylidene-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one (PubChem CID 70040946) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 6-methyl-5-(2-oxo-3-propylidene-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name6-methyl-5-(2-oxo-3-propylidene-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one
PubChem CID70040946
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name6-methyl-5-(2-oxo-3-propylidene-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCCC=C1C(=O)Nc2ccc(C3=NNC(=O)SC3C)cc21
InChIInChI=1S/C15H15N3O2S/c1-3-4-10-11-7-9(5-6-12(11)16-14(10)19)13-8(2)21-15(20)18-17-13/h4-8H,3H2,1-2H3,(H,16,19)(H,18,20)
InChIKeyAPVUDVBWNWUOON-UHFFFAOYSA-N
XLogP2.98
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 6-methyl-5-(2-oxo-3-propylidene-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
The IUPAC name of 6-methyl-5-(2-oxo-3-propylidene-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one (CID 70040946) is 6-methyl-5-(2-oxo-3-propylidene-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 6-methyl-5-(2-oxo-3-propylidene-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
The canonical SMILES for 6-methyl-5-(2-oxo-3-propylidene-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one is CCC=C1C(=O)Nc2ccc(C3=NNC(=O)SC3C)cc21.
What is the InChIKey of 6-methyl-5-(2-oxo-3-propylidene-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
The InChIKey is APVUDVBWNWUOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-3-4-10-11-7-9(5-6-12(11)16-14(10)19)13-8(2)21-15(20)18-17-13/h4-8H,3H2,1-2H3,(H,16,19)(H,18,20).
What are the key properties of 6-methyl-5-(2-oxo-3-propylidene-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
6-methyl-5-(2-oxo-3-propylidene-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one has a molecular weight of 301.37 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(2-oxo-3-propylidene-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 70040946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).