(E)-1-(furan-2-yl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine

C20H14N4OS2 — CID 10691808

IUPAC(E)-1-(furan-2-yl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine
SMILESC(=N/c1nnc(CN2c3ccccc3Sc3ccccc32)s1)\c1ccco1
InChIInChI=1S/C20H14N4OS2/c1-3-9-17-15(7-1)24(16-8-2-4-10-18(16)26-17)13-19-22-23-20(27-19)21-12-14-6-5-11-25-14/h1-12H,13H2/b21-12+
InChIKeyLPWLBZXWJRMIBT-CIAFOILYSA-N
MW390.49 g/mol
LogP5.68
Rot. Bonds4

About (E)-1-(furan-2-yl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine

(E)-1-(furan-2-yl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine (PubChem CID 10691808) has the molecular formula C20H14N4OS2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (E)-1-(furan-2-yl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(furan-2-yl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine
PubChem CID10691808
Molecular FormulaC20H14N4OS2
Molecular Weight390.49 g/mol
Exact Mass390.06
IUPAC Name(E)-1-(furan-2-yl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine
SMILESC(=N/c1nnc(CN2c3ccccc3Sc3ccccc32)s1)\c1ccco1
InChIInChI=1S/C20H14N4OS2/c1-3-9-17-15(7-1)24(16-8-2-4-10-18(16)26-17)13-19-22-23-20(27-19)21-12-14-6-5-11-25-14/h1-12H,13H2/b21-12+
InChIKeyLPWLBZXWJRMIBT-CIAFOILYSA-N
XLogP5.68
TPSA54.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (E)-1-(furan-2-yl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine?
The IUPAC name of (E)-1-(furan-2-yl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine (CID 10691808) is (E)-1-(furan-2-yl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine.
What is the SMILES notation for (E)-1-(furan-2-yl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine?
The canonical SMILES for (E)-1-(furan-2-yl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine is C(=N/c1nnc(CN2c3ccccc3Sc3ccccc32)s1)\c1ccco1.
What is the InChIKey of (E)-1-(furan-2-yl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine?
The InChIKey is LPWLBZXWJRMIBT-CIAFOILYSA-N. The full InChI is InChI=1S/C20H14N4OS2/c1-3-9-17-15(7-1)24(16-8-2-4-10-18(16)26-17)13-19-22-23-20(27-19)21-12-14-6-5-11-25-14/h1-12H,13H2/b21-12+.
What are the key properties of (E)-1-(furan-2-yl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine?
(E)-1-(furan-2-yl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine has a molecular weight of 390.49 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(furan-2-yl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine is sourced from PubChem (CID 10691808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).