5-[2-hydroxy-3-(1H-imidazol-2-yldiazenyl)-1H-indol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one

C15H13N7O2S — CID 135778147

IUPAC5-[2-hydroxy-3-(1H-imidazol-2-yldiazenyl)-1H-indol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCC1SC(=O)NN=C1c1ccc2[nH]c(O)c(/N=N/c3ncc[nH]3)c2c1
InChIInChI=1S/C15H13N7O2S/c1-7-11(19-22-15(24)25-7)8-2-3-10-9(6-8)12(13(23)18-10)20-21-14-16-4-5-17-14/h2-7,18,23H,1H3,(H,16,17)(H,22,24)/b21-20+
InChIKeyFUWGXADRFSBNPW-QZQOTICOSA-N
MW355.38 g/mol
LogP3.56
Rot. Bonds3

About 5-[2-hydroxy-3-(1H-imidazol-2-yldiazenyl)-1H-indol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one

5-[2-hydroxy-3-(1H-imidazol-2-yldiazenyl)-1H-indol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one (PubChem CID 135778147) has the molecular formula C15H13N7O2S and a molecular weight of 355.38 g/mol. Its IUPAC name is 5-[2-hydroxy-3-(1H-imidazol-2-yldiazenyl)-1H-indol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name5-[2-hydroxy-3-(1H-imidazol-2-yldiazenyl)-1H-indol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
PubChem CID135778147
Molecular FormulaC15H13N7O2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC Name5-[2-hydroxy-3-(1H-imidazol-2-yldiazenyl)-1H-indol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCC1SC(=O)NN=C1c1ccc2[nH]c(O)c(/N=N/c3ncc[nH]3)c2c1
InChIInChI=1S/C15H13N7O2S/c1-7-11(19-22-15(24)25-7)8-2-3-10-9(6-8)12(13(23)18-10)20-21-14-16-4-5-17-14/h2-7,18,23H,1H3,(H,16,17)(H,22,24)/b21-20+
InChIKeyFUWGXADRFSBNPW-QZQOTICOSA-N
XLogP3.56
TPSA130.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-3-(1H-imidazol-2-yldiazenyl)-1H-indol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one?
The IUPAC name of 5-[2-hydroxy-3-(1H-imidazol-2-yldiazenyl)-1H-indol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one (CID 135778147) is 5-[2-hydroxy-3-(1H-imidazol-2-yldiazenyl)-1H-indol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 5-[2-hydroxy-3-(1H-imidazol-2-yldiazenyl)-1H-indol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one?
The canonical SMILES for 5-[2-hydroxy-3-(1H-imidazol-2-yldiazenyl)-1H-indol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one is CC1SC(=O)NN=C1c1ccc2[nH]c(O)c(/N=N/c3ncc[nH]3)c2c1.
What is the InChIKey of 5-[2-hydroxy-3-(1H-imidazol-2-yldiazenyl)-1H-indol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one?
The InChIKey is FUWGXADRFSBNPW-QZQOTICOSA-N. The full InChI is InChI=1S/C15H13N7O2S/c1-7-11(19-22-15(24)25-7)8-2-3-10-9(6-8)12(13(23)18-10)20-21-14-16-4-5-17-14/h2-7,18,23H,1H3,(H,16,17)(H,22,24)/b21-20+.
What are the key properties of 5-[2-hydroxy-3-(1H-imidazol-2-yldiazenyl)-1H-indol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one?
5-[2-hydroxy-3-(1H-imidazol-2-yldiazenyl)-1H-indol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one has a molecular weight of 355.38 g/mol, XLogP of 3.56, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-3-(1H-imidazol-2-yldiazenyl)-1H-indol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 135778147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).