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

C25H21N5O3S — CID 3746974

IUPAC1-[4'-ethyl-4-(3-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCCC1=NN(c2ccccc2)C2(SC(C(C)=O)=NN2c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C25H21N5O3S/c1-3-23-21-14-7-8-15-22(21)25(28(26-23)18-10-5-4-6-11-18)29(27-24(34-25)17(2)31)19-12-9-13-20(16-19)30(32)33/h4-16H,3H2,1-2H3
InChIKeyZESFWAGXSZEGDL-UHFFFAOYSA-N
MW471.54 g/mol
LogP5.50
Rot. Bonds5

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

1-[4'-ethyl-4-(3-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 3746974) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-[4'-ethyl-4-(3-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4'-ethyl-4-(3-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID3746974
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name1-[4'-ethyl-4-(3-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCCC1=NN(c2ccccc2)C2(SC(C(C)=O)=NN2c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C25H21N5O3S/c1-3-23-21-14-7-8-15-22(21)25(28(26-23)18-10-5-4-6-11-18)29(27-24(34-25)17(2)31)19-12-9-13-20(16-19)30(32)33/h4-16H,3H2,1-2H3
InChIKeyZESFWAGXSZEGDL-UHFFFAOYSA-N
XLogP5.50
TPSA91.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4'-ethyl-4-(3-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4'-ethyl-4-(3-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 3746974) is 1-[4'-ethyl-4-(3-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4'-ethyl-4-(3-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4'-ethyl-4-(3-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CCC1=NN(c2ccccc2)C2(SC(C(C)=O)=NN2c2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of 1-[4'-ethyl-4-(3-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is ZESFWAGXSZEGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-3-23-21-14-7-8-15-22(21)25(28(26-23)18-10-5-4-6-11-18)29(27-24(34-25)17(2)31)19-12-9-13-20(16-19)30(32)33/h4-16H,3H2,1-2H3.
What are the key properties of 1-[4'-ethyl-4-(3-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4'-ethyl-4-(3-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 471.54 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-ethyl-4-(3-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 3746974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).