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

C29H20BrClN4OS — CID 3879184

IUPAC1-[4'-(4-bromophenyl)-4-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1
InChIInChI=1S/C29H20BrClN4OS/c1-19(36)28-33-35(24-17-15-22(31)16-18-24)29(37-28)26-10-6-5-9-25(26)27(20-11-13-21(30)14-12-20)32-34(29)23-7-3-2-4-8-23/h2-18H,1H3
InChIKeyAOTTUYDBRPECOD-UHFFFAOYSA-N
MW587.93 g/mol
LogP7.64
Rot. Bonds4

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

1-[4'-(4-bromophenyl)-4-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 3879184) has the molecular formula C29H20BrClN4OS and a molecular weight of 587.93 g/mol. Its IUPAC name is 1-[4'-(4-bromophenyl)-4-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4'-(4-bromophenyl)-4-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID3879184
Molecular FormulaC29H20BrClN4OS
Molecular Weight587.93 g/mol
Exact Mass586.02
IUPAC Name1-[4'-(4-bromophenyl)-4-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1
InChIInChI=1S/C29H20BrClN4OS/c1-19(36)28-33-35(24-17-15-22(31)16-18-24)29(37-28)26-10-6-5-9-25(26)27(20-11-13-21(30)14-12-20)32-34(29)23-7-3-2-4-8-23/h2-18H,1H3
InChIKeyAOTTUYDBRPECOD-UHFFFAOYSA-N
XLogP7.64
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.93
LogP ≤ 57.64
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-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4'-(4-bromophenyl)-4-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 3879184) is 1-[4'-(4-bromophenyl)-4-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4'-(4-bromophenyl)-4-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4'-(4-bromophenyl)-4-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CC(=O)C1=NN(c2ccc(Cl)cc2)C2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1.
What is the InChIKey of 1-[4'-(4-bromophenyl)-4-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is AOTTUYDBRPECOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BrClN4OS/c1-19(36)28-33-35(24-17-15-22(31)16-18-24)29(37-28)26-10-6-5-9-25(26)27(20-11-13-21(30)14-12-20)32-34(29)23-7-3-2-4-8-23/h2-18H,1H3.
What are the key properties of 1-[4'-(4-bromophenyl)-4-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4'-(4-bromophenyl)-4-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 587.93 g/mol, XLogP of 7.64, 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-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 3879184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).