methyl 4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate

C24H19N5O4S — CID 3889480

IUPACmethyl 4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
SMILESCOC(=O)C1=NN(c2ccccc2[N+](=O)[O-])C2(S1)c1ccccc1C(C)=NN2c1ccccc1
InChIInChI=1S/C24H19N5O4S/c1-16-18-12-6-7-13-19(18)24(27(25-16)17-10-4-3-5-11-17)28(26-22(34-24)23(30)33-2)20-14-8-9-15-21(20)29(31)32/h3-15H,1-2H3
InChIKeyZGLUFXJSEQDEAI-UHFFFAOYSA-N
MW473.51 g/mol
LogP4.69
Rot. Bonds4

About methyl 4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate

methyl 4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate (PubChem CID 3889480) has the molecular formula C24H19N5O4S and a molecular weight of 473.51 g/mol. Its IUPAC name is methyl 4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate.

Molecular Properties

Compound Namemethyl 4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
PubChem CID3889480
Molecular FormulaC24H19N5O4S
Molecular Weight473.51 g/mol
Exact Mass473.12
IUPAC Namemethyl 4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
SMILESCOC(=O)C1=NN(c2ccccc2[N+](=O)[O-])C2(S1)c1ccccc1C(C)=NN2c1ccccc1
InChIInChI=1S/C24H19N5O4S/c1-16-18-12-6-7-13-19(18)24(27(25-16)17-10-4-3-5-11-17)28(26-22(34-24)23(30)33-2)20-14-8-9-15-21(20)29(31)32/h3-15H,1-2H3
InChIKeyZGLUFXJSEQDEAI-UHFFFAOYSA-N
XLogP4.69
TPSA100.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.69
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
The IUPAC name of methyl 4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate (CID 3889480) is methyl 4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate.
What is the SMILES notation for methyl 4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
The canonical SMILES for methyl 4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate is COC(=O)C1=NN(c2ccccc2[N+](=O)[O-])C2(S1)c1ccccc1C(C)=NN2c1ccccc1.
What is the InChIKey of methyl 4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
The InChIKey is ZGLUFXJSEQDEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O4S/c1-16-18-12-6-7-13-19(18)24(27(25-16)17-10-4-3-5-11-17)28(26-22(34-24)23(30)33-2)20-14-8-9-15-21(20)29(31)32/h3-15H,1-2H3.
What are the key properties of methyl 4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
methyl 4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate has a molecular weight of 473.51 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4'-methyl-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate is sourced from PubChem (CID 3889480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).