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

C24H19N5O3S — CID 3716471

IUPAC1-[4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2[N+](=O)[O-])C2(S1)c1ccccc1C(C)=NN2c1ccccc1
InChIInChI=1S/C24H19N5O3S/c1-16-19-12-6-7-13-20(19)24(27(25-16)18-10-4-3-5-11-18)28(26-23(33-24)17(2)30)21-14-8-9-15-22(21)29(31)32/h3-15H,1-2H3
InChIKeyAANPZYPSFOYWBD-UHFFFAOYSA-N
MW457.52 g/mol
LogP5.11
Rot. Bonds4

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

1-[4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 3716471) has the molecular formula C24H19N5O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is 1-[4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID3716471
Molecular FormulaC24H19N5O3S
Molecular Weight457.52 g/mol
Exact Mass457.12
IUPAC Name1-[4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2[N+](=O)[O-])C2(S1)c1ccccc1C(C)=NN2c1ccccc1
InChIInChI=1S/C24H19N5O3S/c1-16-19-12-6-7-13-20(19)24(27(25-16)18-10-4-3-5-11-18)28(26-23(33-24)17(2)30)21-14-8-9-15-22(21)29(31)32/h3-15H,1-2H3
InChIKeyAANPZYPSFOYWBD-UHFFFAOYSA-N
XLogP5.11
TPSA91.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 55.11
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'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 3716471) is 1-[4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])C2(S1)c1ccccc1C(C)=NN2c1ccccc1.
What is the InChIKey of 1-[4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is AANPZYPSFOYWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3S/c1-16-19-12-6-7-13-20(19)24(27(25-16)18-10-4-3-5-11-18)28(26-23(33-24)17(2)30)21-14-8-9-15-22(21)29(31)32/h3-15H,1-2H3.
What are the key properties of 1-[4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 457.52 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 3716471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).