2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one

C12H12N4O2S — CID 134066675

IUPAC2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one
SMILESO=C1NN=C(CSC2=NCCN2)Oc2ccccc21
InChIInChI=1S/C12H12N4O2S/c17-11-8-3-1-2-4-9(8)18-10(15-16-11)7-19-12-13-5-6-14-12/h1-4H,5-7H2,(H,13,14)(H,16,17)
InChIKeyGMYGQKNBOFQEII-UHFFFAOYSA-N
MW276.32 g/mol
LogP0.81
Rot. Bonds2

About 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one

2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one (PubChem CID 134066675) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one
PubChem CID134066675
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one
SMILESO=C1NN=C(CSC2=NCCN2)Oc2ccccc21
InChIInChI=1S/C12H12N4O2S/c17-11-8-3-1-2-4-9(8)18-10(15-16-11)7-19-12-13-5-6-14-12/h1-4H,5-7H2,(H,13,14)(H,16,17)
InChIKeyGMYGQKNBOFQEII-UHFFFAOYSA-N
XLogP0.81
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one (CID 134066675) is 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one is O=C1NN=C(CSC2=NCCN2)Oc2ccccc21.
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one?
The InChIKey is GMYGQKNBOFQEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c17-11-8-3-1-2-4-9(8)18-10(15-16-11)7-19-12-13-5-6-14-12/h1-4H,5-7H2,(H,13,14)(H,16,17).
What are the key properties of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one?
2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one has a molecular weight of 276.32 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4H-1,3,4-benzoxadiazepin-5-one is sourced from PubChem (CID 134066675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).