6-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-3H-1,3-benzoxazol-2-one

C17H14N4O2S — CID 135550243

IUPAC6-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C3=NN/C(=N/Cc4ccccc4)SC3)cc2o1
InChIInChI=1S/C17H14N4O2S/c22-17-19-13-7-6-12(8-15(13)23-17)14-10-24-16(21-20-14)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,21)(H,19,22)
InChIKeyIGJDLVZHOVJKPR-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.72
Rot. Bonds3

About 6-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-3H-1,3-benzoxazol-2-one

6-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-3H-1,3-benzoxazol-2-one (PubChem CID 135550243) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 6-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-3H-1,3-benzoxazol-2-one
PubChem CID135550243
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name6-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C3=NN/C(=N/Cc4ccccc4)SC3)cc2o1
InChIInChI=1S/C17H14N4O2S/c22-17-19-13-7-6-12(8-15(13)23-17)14-10-24-16(21-20-14)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,21)(H,19,22)
InChIKeyIGJDLVZHOVJKPR-UHFFFAOYSA-N
XLogP2.72
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-3H-1,3-benzoxazol-2-one (CID 135550243) is 6-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C3=NN/C(=N/Cc4ccccc4)SC3)cc2o1.
What is the InChIKey of 6-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-3H-1,3-benzoxazol-2-one?
The InChIKey is IGJDLVZHOVJKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c22-17-19-13-7-6-12(8-15(13)23-17)14-10-24-16(21-20-14)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,21)(H,19,22).
What are the key properties of 6-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-3H-1,3-benzoxazol-2-one?
6-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-3H-1,3-benzoxazol-2-one has a molecular weight of 338.39 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 135550243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).