[(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone

C34H23BrN4OS — CID 40732315

IUPAC[(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
SMILESO=C(C1=NN(c2ccccc2)[C@]2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1)c1ccccc1
InChIInChI=1S/C34H23BrN4OS/c35-26-22-20-24(21-23-26)31-29-18-10-11-19-30(29)34(38(36-31)27-14-6-2-7-15-27)39(28-16-8-3-9-17-28)37-33(41-34)32(40)25-12-4-1-5-13-25/h1-23H/t34-/m0/s1
InChIKeyQSJPTUVWQMAERI-UMSFTDKQSA-N
MW615.56 g/mol
LogP8.28
Rot. Bonds5

About [(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone

[(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone (PubChem CID 40732315) has the molecular formula C34H23BrN4OS and a molecular weight of 615.56 g/mol. Its IUPAC name is [(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
PubChem CID40732315
Molecular FormulaC34H23BrN4OS
Molecular Weight615.56 g/mol
Exact Mass614.08
IUPAC Name[(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
SMILESO=C(C1=NN(c2ccccc2)[C@]2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1)c1ccccc1
InChIInChI=1S/C34H23BrN4OS/c35-26-22-20-24(21-23-26)31-29-18-10-11-19-30(29)34(38(36-31)27-14-6-2-7-15-27)39(28-16-8-3-9-17-28)37-33(41-34)32(40)25-12-4-1-5-13-25/h1-23H/t34-/m0/s1
InChIKeyQSJPTUVWQMAERI-UMSFTDKQSA-N
XLogP8.28
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.56
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732652
1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 4979275
(4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone
CID 4554603
(2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
CID 98309478
1-[(5S)-4'-(4-ethylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 25277138
[4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 90481290
[4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 91962596
1-[4-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 91962585
1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732318
ethyl (5S)-4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 92907446
[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 5238177
1-[4'-methyl-4-(2-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 4554415

Frequently Asked Questions

What is the IUPAC name of [(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone?
The IUPAC name of [(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone (CID 40732315) is [(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone.
What is the SMILES notation for [(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone?
The canonical SMILES for [(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone is O=C(C1=NN(c2ccccc2)[C@]2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1)c1ccccc1.
What is the InChIKey of [(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone?
The InChIKey is QSJPTUVWQMAERI-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H23BrN4OS/c35-26-22-20-24(21-23-26)31-29-18-10-11-19-30(29)34(38(36-31)27-14-6-2-7-15-27)39(28-16-8-3-9-17-28)37-33(41-34)32(40)25-12-4-1-5-13-25/h1-23H/t34-/m0/s1.
What are the key properties of [(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone?
[(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone has a molecular weight of 615.56 g/mol, XLogP of 8.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone is sourced from PubChem (CID 40732315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).