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

C29H21BrN4OS — CID 40732652

IUPAC1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Br)cc2)[C@]2(S1)c1ccccc1C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C29H21BrN4OS/c1-20(35)28-32-34(24-18-16-22(30)17-19-24)29(36-28)26-15-9-8-14-25(26)27(21-10-4-2-5-11-21)31-33(29)23-12-6-3-7-13-23/h2-19H,1H3/t29-/m0/s1
InChIKeyWZQCAYNHJZBRBZ-LJAQVGFWSA-N
MW553.49 g/mol
LogP6.99
Rot. Bonds4

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

1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 40732652) has the molecular formula C29H21BrN4OS and a molecular weight of 553.49 g/mol. Its IUPAC name is 1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID40732652
Molecular FormulaC29H21BrN4OS
Molecular Weight553.49 g/mol
Exact Mass552.06
IUPAC Name1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Br)cc2)[C@]2(S1)c1ccccc1C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C29H21BrN4OS/c1-20(35)28-32-34(24-18-16-22(30)17-19-24)29(36-28)26-15-9-8-14-25(26)27(21-10-4-2-5-11-21)31-33(29)23-12-6-3-7-13-23/h2-19H,1H3/t29-/m0/s1
InChIKeyWZQCAYNHJZBRBZ-LJAQVGFWSA-N
XLogP6.99
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 4979275
[(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
CID 40732315
1-[(5S)-4'-(4-ethylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 25277138
1-[4-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 91962585
(2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
CID 98309478
1-[4'-methyl-4-(2-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 4554415
1-[(5S)-4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 98167287
1-[(5S)-4'-ethyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40926934
(4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone
CID 4554603
ethyl (5S)-4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 92907446
1-[(5S)-4-(4-bromophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 124530317
1-[(5R)-4-(4-bromophenyl)-3',3'-bis(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 99674290

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 40732652) is 1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CC(=O)C1=NN(c2ccc(Br)cc2)[C@]2(S1)c1ccccc1C(c1ccccc1)=NN2c1ccccc1.
What is the InChIKey of 1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is WZQCAYNHJZBRBZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H21BrN4OS/c1-20(35)28-32-34(24-18-16-22(30)17-19-24)29(36-28)26-15-9-8-14-25(26)27(21-10-4-2-5-11-21)31-33(29)23-12-6-3-7-13-23/h2-19H,1H3/t29-/m0/s1.
What are the key properties of 1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 553.49 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 40732652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).