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

C24H19ClN4OS — CID 3757596

IUPAC1-[4-(4-chlorophenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C2(S1)c1ccccc1C(C)=NN2c1ccccc1
InChIInChI=1S/C24H19ClN4OS/c1-16-21-10-6-7-11-22(21)24(28(26-16)19-8-4-3-5-9-19)29(27-23(31-24)17(2)30)20-14-12-18(25)13-15-20/h3-15H,1-2H3
InChIKeyNFGRVVXYMOCXDC-UHFFFAOYSA-N
MW446.96 g/mol
LogP5.85
Rot. Bonds3

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

1-[4-(4-chlorophenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 3757596) has the molecular formula C24H19ClN4OS and a molecular weight of 446.96 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID3757596
Molecular FormulaC24H19ClN4OS
Molecular Weight446.96 g/mol
Exact Mass446.10
IUPAC Name1-[4-(4-chlorophenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C2(S1)c1ccccc1C(C)=NN2c1ccccc1
InChIInChI=1S/C24H19ClN4OS/c1-16-21-10-6-7-11-22(21)24(28(26-16)19-8-4-3-5-9-19)29(27-23(31-24)17(2)30)20-14-12-18(25)13-15-20/h3-15H,1-2H3
InChIKeyNFGRVVXYMOCXDC-UHFFFAOYSA-N
XLogP5.85
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 3757596) is 1-[4-(4-chlorophenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CC(=O)C1=NN(c2ccc(Cl)cc2)C2(S1)c1ccccc1C(C)=NN2c1ccccc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is NFGRVVXYMOCXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4OS/c1-16-21-10-6-7-11-22(21)24(28(26-16)19-8-4-3-5-9-19)29(27-23(31-24)17(2)30)20-14-12-18(25)13-15-20/h3-15H,1-2H3.
What are the key properties of 1-[4-(4-chlorophenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4-(4-chlorophenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 446.96 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 3757596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).