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

C31H25BrN4OS — CID 3660708

IUPAC1-[4-(4-bromophenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCCc1ccc(C2=NN(c3ccccc3)C3(SC(C(C)=O)=NN3c3ccc(Br)cc3)c3ccccc32)cc1
InChIInChI=1S/C31H25BrN4OS/c1-3-22-13-15-23(16-14-22)29-27-11-7-8-12-28(27)31(35(33-29)25-9-5-4-6-10-25)36(34-30(38-31)21(2)37)26-19-17-24(32)18-20-26/h4-20H,3H2,1-2H3
InChIKeyDQBQHUZBAUOFSC-UHFFFAOYSA-N
MW581.54 g/mol
LogP7.55
Rot. Bonds5

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

1-[4-(4-bromophenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 3660708) has the molecular formula C31H25BrN4OS and a molecular weight of 581.54 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID3660708
Molecular FormulaC31H25BrN4OS
Molecular Weight581.54 g/mol
Exact Mass580.09
IUPAC Name1-[4-(4-bromophenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCCc1ccc(C2=NN(c3ccccc3)C3(SC(C(C)=O)=NN3c3ccc(Br)cc3)c3ccccc32)cc1
InChIInChI=1S/C31H25BrN4OS/c1-3-22-13-15-23(16-14-22)29-27-11-7-8-12-28(27)31(35(33-29)25-9-5-4-6-10-25)36(34-30(38-31)21(2)37)26-19-17-24(32)18-20-26/h4-20H,3H2,1-2H3
InChIKeyDQBQHUZBAUOFSC-UHFFFAOYSA-N
XLogP7.55
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.54
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4-(4-bromophenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 3660708) is 1-[4-(4-bromophenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4-bromophenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4-(4-bromophenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CCc1ccc(C2=NN(c3ccccc3)C3(SC(C(C)=O)=NN3c3ccc(Br)cc3)c3ccccc32)cc1.
What is the InChIKey of 1-[4-(4-bromophenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is DQBQHUZBAUOFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrN4OS/c1-3-22-13-15-23(16-14-22)29-27-11-7-8-12-28(27)31(35(33-29)25-9-5-4-6-10-25)36(34-30(38-31)21(2)37)26-19-17-24(32)18-20-26/h4-20H,3H2,1-2H3.
What are the key properties of 1-[4-(4-bromophenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4-(4-bromophenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 581.54 g/mol, XLogP of 7.55, 5 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-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 3660708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).