6-methyl-5-(3,3,7-trimethyl-2-oxo-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one

C15H17N3O2S — CID 15111538

IUPAC6-methyl-5-(3,3,7-trimethyl-2-oxo-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCc1cc(C2=NNC(=O)SC2C)cc2c1NC(=O)C2(C)C
InChIInChI=1S/C15H17N3O2S/c1-7-5-9(12-8(2)21-14(20)18-17-12)6-10-11(7)16-13(19)15(10,3)4/h5-6,8H,1-4H3,(H,16,19)(H,18,20)
InChIKeyBXUHVBWGUQKRBG-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.77
Rot. Bonds1

About 6-methyl-5-(3,3,7-trimethyl-2-oxo-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one

6-methyl-5-(3,3,7-trimethyl-2-oxo-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one (PubChem CID 15111538) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 6-methyl-5-(3,3,7-trimethyl-2-oxo-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name6-methyl-5-(3,3,7-trimethyl-2-oxo-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one
PubChem CID15111538
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name6-methyl-5-(3,3,7-trimethyl-2-oxo-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCc1cc(C2=NNC(=O)SC2C)cc2c1NC(=O)C2(C)C
InChIInChI=1S/C15H17N3O2S/c1-7-5-9(12-8(2)21-14(20)18-17-12)6-10-11(7)16-13(19)15(10,3)4/h5-6,8H,1-4H3,(H,16,19)(H,18,20)
InChIKeyBXUHVBWGUQKRBG-UHFFFAOYSA-N
XLogP2.77
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(3,3,7-trimethyl-2-oxo-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
The IUPAC name of 6-methyl-5-(3,3,7-trimethyl-2-oxo-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one (CID 15111538) is 6-methyl-5-(3,3,7-trimethyl-2-oxo-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 6-methyl-5-(3,3,7-trimethyl-2-oxo-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
The canonical SMILES for 6-methyl-5-(3,3,7-trimethyl-2-oxo-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one is Cc1cc(C2=NNC(=O)SC2C)cc2c1NC(=O)C2(C)C.
What is the InChIKey of 6-methyl-5-(3,3,7-trimethyl-2-oxo-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
The InChIKey is BXUHVBWGUQKRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-7-5-9(12-8(2)21-14(20)18-17-12)6-10-11(7)16-13(19)15(10,3)4/h5-6,8H,1-4H3,(H,16,19)(H,18,20).
What are the key properties of 6-methyl-5-(3,3,7-trimethyl-2-oxo-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
6-methyl-5-(3,3,7-trimethyl-2-oxo-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one has a molecular weight of 303.39 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(3,3,7-trimethyl-2-oxo-1H-indol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 15111538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).