1-[4-(4-nitrophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone

C32H27N5O3S — CID 3127064

IUPAC1-[4-(4-nitrophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1
InChIInChI=1S/C32H27N5O3S/c1-21(2)23-13-15-24(16-14-23)30-28-11-7-8-12-29(28)32(35(33-30)25-9-5-4-6-10-25)36(34-31(41-32)22(3)38)26-17-19-27(20-18-26)37(39)40/h4-21H,1-3H3
InChIKeyCMPOBWCZZJJMGI-UHFFFAOYSA-N
MW561.67 g/mol
LogP7.26
Rot. Bonds6

About 1-[4-(4-nitrophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone

1-[4-(4-nitrophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 3127064) has the molecular formula C32H27N5O3S and a molecular weight of 561.67 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID3127064
Molecular FormulaC32H27N5O3S
Molecular Weight561.67 g/mol
Exact Mass561.18
IUPAC Name1-[4-(4-nitrophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1
InChIInChI=1S/C32H27N5O3S/c1-21(2)23-13-15-24(16-14-23)30-28-11-7-8-12-29(28)32(35(33-30)25-9-5-4-6-10-25)36(34-31(41-32)22(3)38)26-17-19-27(20-18-26)37(39)40/h4-21H,1-3H3
InChIKeyCMPOBWCZZJJMGI-UHFFFAOYSA-N
XLogP7.26
TPSA91.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 57.26
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'}

Analyze 1-[4-(4-nitrophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4-(4-nitrophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 3127064) is 1-[4-(4-nitrophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4-nitrophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4-(4-nitrophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1.
What is the InChIKey of 1-[4-(4-nitrophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is CMPOBWCZZJJMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O3S/c1-21(2)23-13-15-24(16-14-23)30-28-11-7-8-12-29(28)32(35(33-30)25-9-5-4-6-10-25)36(34-31(41-32)22(3)38)26-17-19-27(20-18-26)37(39)40/h4-21H,1-3H3.
What are the key properties of 1-[4-(4-nitrophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4-(4-nitrophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 561.67 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 3127064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).