5-(1-benzofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

C19H17N3O2S — CID 135467907

IUPAC5-(1-benzofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(C/N=C2/NN=C(c3cc4ccccc4o3)CS2)cc1
InChIInChI=1S/C19H17N3O2S/c1-23-15-8-6-13(7-9-15)11-20-19-22-21-16(12-25-19)18-10-14-4-2-3-5-17(14)24-18/h2-10H,11-12H2,1H3,(H,20,22)
InChIKeyFXPNKIPTGYGXQE-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.04
Rot. Bonds4

About 5-(1-benzofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(1-benzofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135467907) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135467907
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name5-(1-benzofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(C/N=C2/NN=C(c3cc4ccccc4o3)CS2)cc1
InChIInChI=1S/C19H17N3O2S/c1-23-15-8-6-13(7-9-15)11-20-19-22-21-16(12-25-19)18-10-14-4-2-3-5-17(14)24-18/h2-10H,11-12H2,1H3,(H,20,22)
InChIKeyFXPNKIPTGYGXQE-UHFFFAOYSA-N
XLogP4.04
TPSA59.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
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 5-(1-benzofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(1-benzofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135467907) is 5-(1-benzofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(1-benzofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is COc1ccc(C/N=C2/NN=C(c3cc4ccccc4o3)CS2)cc1.
What is the InChIKey of 5-(1-benzofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is FXPNKIPTGYGXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-23-15-8-6-13(7-9-15)11-20-19-22-21-16(12-25-19)18-10-14-4-2-3-5-17(14)24-18/h2-10H,11-12H2,1H3,(H,20,22).
What are the key properties of 5-(1-benzofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(1-benzofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 351.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135467907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).