(E)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine

C16H10BrN3O2S — CID 171980448

IUPAC(E)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine
SMILESBrc1cc(/C=N/c2nnc(-c3ccccc3)s2)cc2c1OCO2
InChIInChI=1S/C16H10BrN3O2S/c17-12-6-10(7-13-14(12)22-9-21-13)8-18-16-20-19-15(23-16)11-4-2-1-3-5-11/h1-8H,9H2/b18-8+
InChIKeyVCCYPTKPGHIYRD-QGMBQPNBSA-N
MW388.25 g/mol
LogP4.45
Rot. Bonds3

About (E)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine

(E)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine (PubChem CID 171980448) has the molecular formula C16H10BrN3O2S and a molecular weight of 388.25 g/mol. Its IUPAC name is (E)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine
PubChem CID171980448
Molecular FormulaC16H10BrN3O2S
Molecular Weight388.25 g/mol
Exact Mass386.97
IUPAC Name(E)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine
SMILESBrc1cc(/C=N/c2nnc(-c3ccccc3)s2)cc2c1OCO2
InChIInChI=1S/C16H10BrN3O2S/c17-12-6-10(7-13-14(12)22-9-21-13)8-18-16-20-19-15(23-16)11-4-2-1-3-5-11/h1-8H,9H2/b18-8+
InChIKeyVCCYPTKPGHIYRD-QGMBQPNBSA-N
XLogP4.45
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-methylphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine
CID 12690429
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline
CID 9059267
(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 46807531
2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol
CID 135503909
(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 43343973
4-[5-[(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
CID 169094408
N-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619527
(3E)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]chromen-4-one
CID 8861892
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110926869
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,4-difluoroaniline
CID 9058269
1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 137074608
4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9357896

Frequently Asked Questions

What is the IUPAC name of (E)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine?
The IUPAC name of (E)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine (CID 171980448) is (E)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine.
What is the SMILES notation for (E)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine?
The canonical SMILES for (E)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine is Brc1cc(/C=N/c2nnc(-c3ccccc3)s2)cc2c1OCO2.
What is the InChIKey of (E)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine?
The InChIKey is VCCYPTKPGHIYRD-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H10BrN3O2S/c17-12-6-10(7-13-14(12)22-9-21-13)8-18-16-20-19-15(23-16)11-4-2-1-3-5-11/h1-8H,9H2/b18-8+.
What are the key properties of (E)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine?
(E)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine has a molecular weight of 388.25 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine is sourced from PubChem (CID 171980448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).