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

C30H23BrN4OS — CID 4979275

IUPAC1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)C2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1
InChIInChI=1S/C30H23BrN4OS/c1-20-12-18-25(19-13-20)35-30(37-29(33-35)21(2)36)27-11-7-6-10-26(27)28(22-14-16-23(31)17-15-22)32-34(30)24-8-4-3-5-9-24/h3-19H,1-2H3
InChIKeyKEHVIZBDSDCITA-UHFFFAOYSA-N
MW567.51 g/mol
LogP7.30
Rot. Bonds4

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

1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 4979275) has the molecular formula C30H23BrN4OS and a molecular weight of 567.51 g/mol. Its IUPAC name is 1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID4979275
Molecular FormulaC30H23BrN4OS
Molecular Weight567.51 g/mol
Exact Mass566.08
IUPAC Name1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)C2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1
InChIInChI=1S/C30H23BrN4OS/c1-20-12-18-25(19-13-20)35-30(37-29(33-35)21(2)36)27-11-7-6-10-26(27)28(22-14-16-23(31)17-15-22)32-34(30)24-8-4-3-5-9-24/h3-19H,1-2H3
InChIKeyKEHVIZBDSDCITA-UHFFFAOYSA-N
XLogP7.30
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.51
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732652
1-[(5S)-4'-(4-ethylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 25277138
[(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
CID 40732315
(2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
CID 98309478
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
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
4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide
CID 3567504
1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 124529781
(4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone
CID 4554603
ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40926917

Frequently Asked Questions

What is the IUPAC name of 1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 4979275) is 1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CC(=O)C1=NN(c2ccc(C)cc2)C2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1.
What is the InChIKey of 1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is KEHVIZBDSDCITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrN4OS/c1-20-12-18-25(19-13-20)35-30(37-29(33-35)21(2)36)27-11-7-6-10-26(27)28(22-14-16-23(31)17-15-22)32-34(30)24-8-4-3-5-9-24/h3-19H,1-2H3.
What are the key properties of 1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 567.51 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 4979275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).