(E)-1-[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine

C16H16IN5O2S — CID 155553633

IUPAC(E)-1-[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
SMILESCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(I)cc1
InChIInChI=1S/C16H16IN5O2S/c1-10-14(8-18-23-9-15-11(2)19-21-25-15)16(22(3)20-10)24-13-6-4-12(17)5-7-13/h4-8H,9H2,1-3H3/b18-8+
InChIKeyWHGSDERXGUEZLB-QGMBQPNBSA-N
MW469.31 g/mol
LogP3.84
Rot. Bonds6

About (E)-1-[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine

(E)-1-[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine (PubChem CID 155553633) has the molecular formula C16H16IN5O2S and a molecular weight of 469.31 g/mol. Its IUPAC name is (E)-1-[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine.

Molecular Properties

Compound Name(E)-1-[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
PubChem CID155553633
Molecular FormulaC16H16IN5O2S
Molecular Weight469.31 g/mol
Exact Mass469.01
IUPAC Name(E)-1-[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
SMILESCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(I)cc1
InChIInChI=1S/C16H16IN5O2S/c1-10-14(8-18-23-9-15-11(2)19-21-25-15)16(22(3)20-10)24-13-6-4-12(17)5-7-13/h4-8H,9H2,1-3H3/b18-8+
InChIKeyWHGSDERXGUEZLB-QGMBQPNBSA-N
XLogP3.84
TPSA74.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-1-[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine?
The IUPAC name of (E)-1-[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine (CID 155553633) is (E)-1-[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine.
What is the SMILES notation for (E)-1-[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine?
The canonical SMILES for (E)-1-[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine is Cc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(I)cc1.
What is the InChIKey of (E)-1-[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine?
The InChIKey is WHGSDERXGUEZLB-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H16IN5O2S/c1-10-14(8-18-23-9-15-11(2)19-21-25-15)16(22(3)20-10)24-13-6-4-12(17)5-7-13/h4-8H,9H2,1-3H3/b18-8+.
What are the key properties of (E)-1-[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine?
(E)-1-[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine has a molecular weight of 469.31 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine is sourced from PubChem (CID 155553633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).