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

C34H23BrN4OS — CID 3895544

IUPAC[4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
SMILESO=C(C1=NN(c2ccccc2)C2(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
InChIKeyQSJPTUVWQMAERI-UHFFFAOYSA-N
MW615.56 g/mol
LogP8.28
Rot. Bonds5

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

[4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone (PubChem CID 3895544) has the molecular formula C34H23BrN4OS and a molecular weight of 615.56 g/mol. Its IUPAC name is [4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
PubChem CID3895544
Molecular FormulaC34H23BrN4OS
Molecular Weight615.56 g/mol
Exact Mass614.08
IUPAC Name[4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
SMILESO=C(C1=NN(c2ccccc2)C2(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
InChIKeyQSJPTUVWQMAERI-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of [4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone?
The IUPAC name of [4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone (CID 3895544) is [4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone.
What is the SMILES notation for [4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone?
The canonical SMILES for [4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone is O=C(C1=NN(c2ccccc2)C2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1)c1ccccc1.
What is the InChIKey of [4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone?
The InChIKey is QSJPTUVWQMAERI-UHFFFAOYSA-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.
What are the key properties of [4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone?
[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 [4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone is sourced from PubChem (CID 3895544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).