(E)-5-(furan-2-ylmethyl)-3-phenyl-N-[(E)-1-phenylethylideneamino]-1,3,4-thiadiazol-2-imine

C21H18N4OS — CID 177489873

IUPAC(E)-5-(furan-2-ylmethyl)-3-phenyl-N-[(E)-1-phenylethylideneamino]-1,3,4-thiadiazol-2-imine
SMILESC/C(=N\N=c1\sc(Cc2ccco2)nn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18N4OS/c1-16(17-9-4-2-5-10-17)22-23-21-25(18-11-6-3-7-12-18)24-20(27-21)15-19-13-8-14-26-19/h2-14H,15H2,1H3/b22-16+,23-21+
InChIKeyKXDQUHWSAWRUBW-ZVGWPXEBSA-N
MW374.47 g/mol
LogP4.44
Rot. Bonds5

About (E)-5-(furan-2-ylmethyl)-3-phenyl-N-[(E)-1-phenylethylideneamino]-1,3,4-thiadiazol-2-imine

(E)-5-(furan-2-ylmethyl)-3-phenyl-N-[(E)-1-phenylethylideneamino]-1,3,4-thiadiazol-2-imine (PubChem CID 177489873) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is (E)-5-(furan-2-ylmethyl)-3-phenyl-N-[(E)-1-phenylethylideneamino]-1,3,4-thiadiazol-2-imine.

Molecular Properties

Compound Name(E)-5-(furan-2-ylmethyl)-3-phenyl-N-[(E)-1-phenylethylideneamino]-1,3,4-thiadiazol-2-imine
PubChem CID177489873
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name(E)-5-(furan-2-ylmethyl)-3-phenyl-N-[(E)-1-phenylethylideneamino]-1,3,4-thiadiazol-2-imine
SMILESC/C(=N\N=c1\sc(Cc2ccco2)nn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18N4OS/c1-16(17-9-4-2-5-10-17)22-23-21-25(18-11-6-3-7-12-18)24-20(27-21)15-19-13-8-14-26-19/h2-14H,15H2,1H3/b22-16+,23-21+
InChIKeyKXDQUHWSAWRUBW-ZVGWPXEBSA-N
XLogP4.44
TPSA55.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(furan-2-ylmethyl)-3-phenyl-N-[(E)-1-phenylethylideneamino]-1,3,4-thiadiazol-2-imine?
The IUPAC name of (E)-5-(furan-2-ylmethyl)-3-phenyl-N-[(E)-1-phenylethylideneamino]-1,3,4-thiadiazol-2-imine (CID 177489873) is (E)-5-(furan-2-ylmethyl)-3-phenyl-N-[(E)-1-phenylethylideneamino]-1,3,4-thiadiazol-2-imine.
What is the SMILES notation for (E)-5-(furan-2-ylmethyl)-3-phenyl-N-[(E)-1-phenylethylideneamino]-1,3,4-thiadiazol-2-imine?
The canonical SMILES for (E)-5-(furan-2-ylmethyl)-3-phenyl-N-[(E)-1-phenylethylideneamino]-1,3,4-thiadiazol-2-imine is C/C(=N\N=c1\sc(Cc2ccco2)nn1-c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-5-(furan-2-ylmethyl)-3-phenyl-N-[(E)-1-phenylethylideneamino]-1,3,4-thiadiazol-2-imine?
The InChIKey is KXDQUHWSAWRUBW-ZVGWPXEBSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-16(17-9-4-2-5-10-17)22-23-21-25(18-11-6-3-7-12-18)24-20(27-21)15-19-13-8-14-26-19/h2-14H,15H2,1H3/b22-16+,23-21+.
What are the key properties of (E)-5-(furan-2-ylmethyl)-3-phenyl-N-[(E)-1-phenylethylideneamino]-1,3,4-thiadiazol-2-imine?
(E)-5-(furan-2-ylmethyl)-3-phenyl-N-[(E)-1-phenylethylideneamino]-1,3,4-thiadiazol-2-imine has a molecular weight of 374.47 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(furan-2-ylmethyl)-3-phenyl-N-[(E)-1-phenylethylideneamino]-1,3,4-thiadiazol-2-imine is sourced from PubChem (CID 177489873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).