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

C31H25N5O3S — CID 3423737

IUPAC1-[4'-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C2(S1)c1ccccc1C(c1cc(C)ccc1C)=NN2c1ccccc1
InChIInChI=1S/C31H25N5O3S/c1-20-13-14-21(2)27(19-20)29-26-11-7-8-12-28(26)31(34(32-29)23-9-5-4-6-10-23)35(33-30(40-31)22(3)37)24-15-17-25(18-16-24)36(38)39/h4-19H,1-3H3
InChIKeyCISJKYBSEAYNPJ-UHFFFAOYSA-N
MW547.64 g/mol
LogP6.75
Rot. Bonds5

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

1-[4'-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 3423737) has the molecular formula C31H25N5O3S and a molecular weight of 547.64 g/mol. Its IUPAC name is 1-[4'-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4'-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID3423737
Molecular FormulaC31H25N5O3S
Molecular Weight547.64 g/mol
Exact Mass547.17
IUPAC Name1-[4'-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C2(S1)c1ccccc1C(c1cc(C)ccc1C)=NN2c1ccccc1
InChIInChI=1S/C31H25N5O3S/c1-20-13-14-21(2)27(19-20)29-26-11-7-8-12-28(26)31(34(32-29)23-9-5-4-6-10-23)35(33-30(40-31)22(3)37)24-15-17-25(18-16-24)36(38)39/h4-19H,1-3H3
InChIKeyCISJKYBSEAYNPJ-UHFFFAOYSA-N
XLogP6.75
TPSA91.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 56.75
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'-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-2'-phenylspiro[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'-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4'-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 3423737) is 1-[4'-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4'-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4'-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C2(S1)c1ccccc1C(c1cc(C)ccc1C)=NN2c1ccccc1.
What is the InChIKey of 1-[4'-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is CISJKYBSEAYNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O3S/c1-20-13-14-21(2)27(19-20)29-26-11-7-8-12-28(26)31(34(32-29)23-9-5-4-6-10-23)35(33-30(40-31)22(3)37)24-15-17-25(18-16-24)36(38)39/h4-19H,1-3H3.
What are the key properties of 1-[4'-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4'-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 547.64 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 3423737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).