(2S)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]

C23H15F3N6O4S — CID 124529755

IUPAC(2S)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESCC1=NN(c2ccccc2)[C@@]2(SC(C(F)(F)F)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C23H15F3N6O4S/c1-14-17-9-5-6-10-18(17)23(29(27-14)15-7-3-2-4-8-15)30(28-21(37-23)22(24,25)26)19-12-11-16(31(33)34)13-20(19)32(35)36/h2-13H,1H3/t23-/m0/s1
InChIKeyMTWVIHPFXIIBQA-QHCPKHFHSA-N
MW528.47 g/mol
LogP5.99
Rot. Bonds4

About (2S)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]

(2S)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine] (PubChem CID 124529755) has the molecular formula C23H15F3N6O4S and a molecular weight of 528.47 g/mol. Its IUPAC name is (2S)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine].

Molecular Properties

Compound Name(2S)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]
PubChem CID124529755
Molecular FormulaC23H15F3N6O4S
Molecular Weight528.47 g/mol
Exact Mass528.08
IUPAC Name(2S)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESCC1=NN(c2ccccc2)[C@@]2(SC(C(F)(F)F)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C23H15F3N6O4S/c1-14-17-9-5-6-10-18(17)23(29(27-14)15-7-3-2-4-8-15)30(28-21(37-23)22(24,25)26)19-12-11-16(31(33)34)13-20(19)32(35)36/h2-13H,1H3/t23-/m0/s1
InChIKeyMTWVIHPFXIIBQA-QHCPKHFHSA-N
XLogP5.99
TPSA117.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.47
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine] 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 (2S)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The IUPAC name of (2S)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine] (CID 124529755) is (2S)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine].
What is the SMILES notation for (2S)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The canonical SMILES for (2S)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine] is CC1=NN(c2ccccc2)[C@@]2(SC(C(F)(F)F)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21.
What is the InChIKey of (2S)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The InChIKey is MTWVIHPFXIIBQA-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H15F3N6O4S/c1-14-17-9-5-6-10-18(17)23(29(27-14)15-7-3-2-4-8-15)30(28-21(37-23)22(24,25)26)19-12-11-16(31(33)34)13-20(19)32(35)36/h2-13H,1H3/t23-/m0/s1.
What are the key properties of (2S)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]?
(2S)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine] has a molecular weight of 528.47 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine] is sourced from PubChem (CID 124529755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).