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

C17H15N5OS — CID 135783279

IUPAC5-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C3=NN/C(=N/Cc4ccccc4)SC3)cc2[nH]1
InChIInChI=1S/C17H15N5OS/c23-16-19-13-7-6-12(8-14(13)20-16)15-10-24-17(22-21-15)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,22)(H2,19,20,23)
InChIKeyPNJQHHXWPZEHTA-UHFFFAOYSA-N
MW337.41 g/mol
LogP2.45
Rot. Bonds3

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

5-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 135783279) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 5-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1,3-dihydrobenzimidazol-2-one
PubChem CID135783279
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name5-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C3=NN/C(=N/Cc4ccccc4)SC3)cc2[nH]1
InChIInChI=1S/C17H15N5OS/c23-16-19-13-7-6-12(8-14(13)20-16)15-10-24-17(22-21-15)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,22)(H2,19,20,23)
InChIKeyPNJQHHXWPZEHTA-UHFFFAOYSA-N
XLogP2.45
TPSA85.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1,3-dihydrobenzimidazol-2-one (CID 135783279) is 5-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C3=NN/C(=N/Cc4ccccc4)SC3)cc2[nH]1.
What is the InChIKey of 5-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is PNJQHHXWPZEHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c23-16-19-13-7-6-12(8-14(13)20-16)15-10-24-17(22-21-15)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,22)(H2,19,20,23).
What are the key properties of 5-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1,3-dihydrobenzimidazol-2-one?
5-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 337.41 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 135783279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).