1-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-cyclohexylmethanimine

C23H20BrClN4S — CID 118732808

IUPAC1-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-cyclohexylmethanimine
SMILESClc1ccc(-c2nn3c(/C=N/C4CCCCC4)c(-c4ccc(Br)cc4)nc3s2)cc1
InChIInChI=1S/C23H20BrClN4S/c24-17-10-6-15(7-11-17)21-20(14-26-19-4-2-1-3-5-19)29-23(27-21)30-22(28-29)16-8-12-18(25)13-9-16/h6-14,19H,1-5H2/b26-14+
InChIKeyLRWPKNOHVFISJU-VULFUBBASA-N
MW499.87 g/mol
LogP7.29
Rot. Bonds4

About 1-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-cyclohexylmethanimine

1-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-cyclohexylmethanimine (PubChem CID 118732808) has the molecular formula C23H20BrClN4S and a molecular weight of 499.87 g/mol. Its IUPAC name is 1-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-cyclohexylmethanimine.

Molecular Properties

Compound Name1-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-cyclohexylmethanimine
PubChem CID118732808
Molecular FormulaC23H20BrClN4S
Molecular Weight499.87 g/mol
Exact Mass498.03
IUPAC Name1-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-cyclohexylmethanimine
SMILESClc1ccc(-c2nn3c(/C=N/C4CCCCC4)c(-c4ccc(Br)cc4)nc3s2)cc1
InChIInChI=1S/C23H20BrClN4S/c24-17-10-6-15(7-11-17)21-20(14-26-19-4-2-1-3-5-19)29-23(27-21)30-22(28-29)16-8-12-18(25)13-9-16/h6-14,19H,1-5H2/b26-14+
InChIKeyLRWPKNOHVFISJU-VULFUBBASA-N
XLogP7.29
TPSA42.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.87
LogP ≤ 57.29
H-Bond Donors ≤ 50
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 1-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-cyclohexylmethanimine?
The IUPAC name of 1-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-cyclohexylmethanimine (CID 118732808) is 1-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-cyclohexylmethanimine.
What is the SMILES notation for 1-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-cyclohexylmethanimine?
The canonical SMILES for 1-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-cyclohexylmethanimine is Clc1ccc(-c2nn3c(/C=N/C4CCCCC4)c(-c4ccc(Br)cc4)nc3s2)cc1.
What is the InChIKey of 1-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-cyclohexylmethanimine?
The InChIKey is LRWPKNOHVFISJU-VULFUBBASA-N. The full InChI is InChI=1S/C23H20BrClN4S/c24-17-10-6-15(7-11-17)21-20(14-26-19-4-2-1-3-5-19)29-23(27-21)30-22(28-29)16-8-12-18(25)13-9-16/h6-14,19H,1-5H2/b26-14+.
What are the key properties of 1-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-cyclohexylmethanimine?
1-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-cyclohexylmethanimine has a molecular weight of 499.87 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-bromophenyl)-2-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-cyclohexylmethanimine is sourced from PubChem (CID 118732808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).