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

C25H21N5O3S — CID 40926934

IUPAC1-[(5S)-4'-ethyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCCC1=NN(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C25H21N5O3S/c1-3-23-21-11-7-8-12-22(21)25(28(26-23)18-9-5-4-6-10-18)29(27-24(34-25)17(2)31)19-13-15-20(16-14-19)30(32)33/h4-16H,3H2,1-2H3/t25-/m0/s1
InChIKeyCFXJCALTKUICOP-VWLOTQADSA-N
MW471.54 g/mol
LogP5.50
Rot. Bonds5

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

1-[(5S)-4'-ethyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 40926934) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-[(5S)-4'-ethyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-4'-ethyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID40926934
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name1-[(5S)-4'-ethyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCCC1=NN(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C25H21N5O3S/c1-3-23-21-11-7-8-12-22(21)25(28(26-23)18-9-5-4-6-10-18)29(27-24(34-25)17(2)31)19-13-15-20(16-14-19)30(32)33/h4-16H,3H2,1-2H3/t25-/m0/s1
InChIKeyCFXJCALTKUICOP-VWLOTQADSA-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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Related Compounds

methyl (5R)-4'-methyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40849849
ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40926917
1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732318
1-[(5S)-4'-(4-ethylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 25277138
1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732652
1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 124529781
1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone
CID 41011101
methyl (5R)-2-acetyl-8-methyl-4-(4-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate
CID 40965063
methyl (5S)-4-(4-methoxyphenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40852904
diethyl (5R)-8-methyl-4-(4-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 40905662
4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide
CID 3567504
[(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
CID 40732315

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-4'-ethyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[(5S)-4'-ethyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 40926934) is 1-[(5S)-4'-ethyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[(5S)-4'-ethyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[(5S)-4'-ethyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CCC1=NN(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of 1-[(5S)-4'-ethyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is CFXJCALTKUICOP-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-3-23-21-11-7-8-12-22(21)25(28(26-23)18-9-5-4-6-10-18)29(27-24(34-25)17(2)31)19-13-15-20(16-14-19)30(32)33/h4-16H,3H2,1-2H3/t25-/m0/s1.
What are the key properties of 1-[(5S)-4'-ethyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[(5S)-4'-ethyl-4-(4-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-[(5S)-4'-ethyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 40926934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).