1-[4-(4-bromophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone

C32H27BrN4OS — CID 3889423

IUPAC1-[4-(4-bromophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Br)cc2)C2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1
InChIInChI=1S/C32H27BrN4OS/c1-21(2)23-13-15-24(16-14-23)30-28-11-7-8-12-29(28)32(36(34-30)26-9-5-4-6-10-26)37(35-31(39-32)22(3)38)27-19-17-25(33)18-20-27/h4-21H,1-3H3
InChIKeyNFUBDLYFYMQLTB-UHFFFAOYSA-N
MW595.57 g/mol
LogP8.11
Rot. Bonds5

About 1-[4-(4-bromophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone

1-[4-(4-bromophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 3889423) has the molecular formula C32H27BrN4OS and a molecular weight of 595.57 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID3889423
Molecular FormulaC32H27BrN4OS
Molecular Weight595.57 g/mol
Exact Mass594.11
IUPAC Name1-[4-(4-bromophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Br)cc2)C2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1
InChIInChI=1S/C32H27BrN4OS/c1-21(2)23-13-15-24(16-14-23)30-28-11-7-8-12-29(28)32(36(34-30)26-9-5-4-6-10-26)37(35-31(39-32)22(3)38)27-19-17-25(33)18-20-27/h4-21H,1-3H3
InChIKeyNFUBDLYFYMQLTB-UHFFFAOYSA-N
XLogP8.11
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.57
LogP ≤ 58.11
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)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4-(4-bromophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 3889423) is 1-[4-(4-bromophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4-bromophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4-(4-bromophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CC(=O)C1=NN(c2ccc(Br)cc2)C2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1.
What is the InChIKey of 1-[4-(4-bromophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is NFUBDLYFYMQLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrN4OS/c1-21(2)23-13-15-24(16-14-23)30-28-11-7-8-12-29(28)32(36(34-30)26-9-5-4-6-10-26)37(35-31(39-32)22(3)38)27-19-17-25(33)18-20-27/h4-21H,1-3H3.
What are the key properties of 1-[4-(4-bromophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4-(4-bromophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 595.57 g/mol, XLogP of 8.11, 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)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 3889423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).