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

C31H25N5O3S — CID 40732318

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

1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 40732318) has the molecular formula C31H25N5O3S and a molecular weight of 547.64 g/mol. Its IUPAC name is 1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
• PubChem CID: 40732318
• Molecular Formula: C31H25N5O3S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.17
• IUPAC Name: 1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
• SMILES: CCc1ccc(C2=NN(c3ccccc3)[C@@]3(SC(C(C)=O)=NN3c3ccccc3[N+](=O)[O-])c3ccccc32)cc1
• InChI: InChI=1S/C31H25N5O3S/c1-3-22-17-19-23(20-18-22)29-25-13-7-8-14-26(25)31(34(32-29)24-11-5-4-6-12-24)35(33-30(40-31)21(2)37)27-15-9-10-16-28(27)36(38)39/h4-20H,3H2,1-2H3/t31-/m0/s1
• InChIKey: LYAGCMSDBQOZDY-HKBQPEDESA-N
• XLogP: 6.70
• TPSA: 91.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?

The IUPAC name of 1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 40732318) is 1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

What is the SMILES notation for 1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?

The canonical SMILES for 1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CCc1ccc(C2=NN(c3ccccc3)[C@@]3(SC(C(C)=O)=NN3c3ccccc3[N+](=O)[O-])c3ccccc32)cc1.

What is the InChIKey of 1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?

The InChIKey is LYAGCMSDBQOZDY-HKBQPEDESA-N. The full InChI is InChI=1S/C31H25N5O3S/c1-3-22-17-19-23(20-18-22)29-25-13-7-8-14-26(25)31(34(32-29)24-11-5-4-6-12-24)35(33-30(40-31)21(2)37)27-15-9-10-16-28(27)36(38)39/h4-20H,3H2,1-2H3/t31-/m0/s1.

What are the key properties of 1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?

1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 547.64 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 40732318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).