7,8-dibromo-5-(1H-imidazol-5-ylmethyl)-2-(2-phenylphenyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

C24H20Br2N4O2S — CID 21360588

IUPAC7,8-dibromo-5-(1H-imidazol-5-ylmethyl)-2-(2-phenylphenyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESO=S1(=O)c2cc(Br)c(Br)cc2N(Cc2cnc[nH]2)CCN1c1ccccc1-c1ccccc1
InChIInChI=1S/C24H20Br2N4O2S/c25-20-12-23-24(13-21(20)26)33(31,32)30(11-10-29(23)15-18-14-27-16-28-18)22-9-5-4-8-19(22)17-6-2-1-3-7-17/h1-9,12-14,16H,10-11,15H2,(H,27,28)
InChIKeyZRZZCYCEZXIWLE-UHFFFAOYSA-N
MW588.33 g/mol
LogP5.82
Rot. Bonds4

About 7,8-dibromo-5-(1H-imidazol-5-ylmethyl)-2-(2-phenylphenyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

7,8-dibromo-5-(1H-imidazol-5-ylmethyl)-2-(2-phenylphenyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 21360588) has the molecular formula C24H20Br2N4O2S and a molecular weight of 588.33 g/mol. Its IUPAC name is 7,8-dibromo-5-(1H-imidazol-5-ylmethyl)-2-(2-phenylphenyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name7,8-dibromo-5-(1H-imidazol-5-ylmethyl)-2-(2-phenylphenyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID21360588
Molecular FormulaC24H20Br2N4O2S
Molecular Weight588.33 g/mol
Exact Mass585.97
IUPAC Name7,8-dibromo-5-(1H-imidazol-5-ylmethyl)-2-(2-phenylphenyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESO=S1(=O)c2cc(Br)c(Br)cc2N(Cc2cnc[nH]2)CCN1c1ccccc1-c1ccccc1
InChIInChI=1S/C24H20Br2N4O2S/c25-20-12-23-24(13-21(20)26)33(31,32)30(11-10-29(23)15-18-14-27-16-28-18)22-9-5-4-8-19(22)17-6-2-1-3-7-17/h1-9,12-14,16H,10-11,15H2,(H,27,28)
InChIKeyZRZZCYCEZXIWLE-UHFFFAOYSA-N
XLogP5.82
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.33
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4,7,8,9-tetrahydro-3H-cyclopenta[h][1,2,5]benzothiadiazepine 1,1-dioxide
CID 21360593
4-(1H-imidazol-5-ylmethyl)-1-(2-phenylphenyl)piperazin-2-one
CID 70752762
[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone
CID 18422491
5-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-1,1-dioxo-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-7-amine
CID 21360586
6-(2-fluorophenyl)-1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindole
CID 59435439
1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone;dihydrochloride
CID 11654651
1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 10645959
N-[2-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]phenyl]methanesulfonamide
CID 59435406
1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide;hydrochloride
CID 139823518
1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-phenylethane-1,2-dione
CID 18422479
[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone
CID 11663961
4-benzyl-2-(1H-imidazol-5-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 146971301

Frequently Asked Questions

What is the IUPAC name of 7,8-dibromo-5-(1H-imidazol-5-ylmethyl)-2-(2-phenylphenyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of 7,8-dibromo-5-(1H-imidazol-5-ylmethyl)-2-(2-phenylphenyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 21360588) is 7,8-dibromo-5-(1H-imidazol-5-ylmethyl)-2-(2-phenylphenyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for 7,8-dibromo-5-(1H-imidazol-5-ylmethyl)-2-(2-phenylphenyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for 7,8-dibromo-5-(1H-imidazol-5-ylmethyl)-2-(2-phenylphenyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is O=S1(=O)c2cc(Br)c(Br)cc2N(Cc2cnc[nH]2)CCN1c1ccccc1-c1ccccc1.
What is the InChIKey of 7,8-dibromo-5-(1H-imidazol-5-ylmethyl)-2-(2-phenylphenyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is ZRZZCYCEZXIWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Br2N4O2S/c25-20-12-23-24(13-21(20)26)33(31,32)30(11-10-29(23)15-18-14-27-16-28-18)22-9-5-4-8-19(22)17-6-2-1-3-7-17/h1-9,12-14,16H,10-11,15H2,(H,27,28).
What are the key properties of 7,8-dibromo-5-(1H-imidazol-5-ylmethyl)-2-(2-phenylphenyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
7,8-dibromo-5-(1H-imidazol-5-ylmethyl)-2-(2-phenylphenyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 588.33 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dibromo-5-(1H-imidazol-5-ylmethyl)-2-(2-phenylphenyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 21360588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).