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

C24H19N5O4S — CID 40849849

IUPACmethyl (5R)-4'-methyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
SMILESCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)c1ccccc1C(C)=NN2c1ccccc1
InChIInChI=1S/C24H19N5O4S/c1-16-20-10-6-7-11-21(20)24(27(25-16)17-8-4-3-5-9-17)28(26-22(34-24)23(30)33-2)18-12-14-19(15-13-18)29(31)32/h3-15H,1-2H3/t24-/m1/s1
InChIKeyXOIIBHMUAGRWHD-XMMPIXPASA-N
MW473.51 g/mol
LogP4.69
Rot. Bonds4

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

methyl (5R)-4'-methyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate (PubChem CID 40849849) has the molecular formula C24H19N5O4S and a molecular weight of 473.51 g/mol. Its IUPAC name is methyl (5R)-4'-methyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-4'-methyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
PubChem CID40849849
Molecular FormulaC24H19N5O4S
Molecular Weight473.51 g/mol
Exact Mass473.12
IUPAC Namemethyl (5R)-4'-methyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
SMILESCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)c1ccccc1C(C)=NN2c1ccccc1
InChIInChI=1S/C24H19N5O4S/c1-16-20-10-6-7-11-21(20)24(27(25-16)17-8-4-3-5-9-17)28(26-22(34-24)23(30)33-2)18-12-14-19(15-13-18)29(31)32/h3-15H,1-2H3/t24-/m1/s1
InChIKeyXOIIBHMUAGRWHD-XMMPIXPASA-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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Related Compounds

methyl (5S)-4-(4-methoxyphenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40852904
1-[(5S)-4'-ethyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40926934
4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide
CID 3567504
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
ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40926917
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
1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732318
ethyl (5S)-4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 92907446
1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732652
dimethyl (5R)-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 40937914
7-O-ethyl 2-O-methyl (5S)-8-methyl-4-(2-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 40927024
methyl 8-(4-bromophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 91962619

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-4'-methyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
The IUPAC name of methyl (5R)-4'-methyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate (CID 40849849) is methyl (5R)-4'-methyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate.
What is the SMILES notation for methyl (5R)-4'-methyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
The canonical SMILES for methyl (5R)-4'-methyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate is COC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)c1ccccc1C(C)=NN2c1ccccc1.
What is the InChIKey of methyl (5R)-4'-methyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
The InChIKey is XOIIBHMUAGRWHD-XMMPIXPASA-N. The full InChI is InChI=1S/C24H19N5O4S/c1-16-20-10-6-7-11-21(20)24(27(25-16)17-8-4-3-5-9-17)28(26-22(34-24)23(30)33-2)18-12-14-19(15-13-18)29(31)32/h3-15H,1-2H3/t24-/m1/s1.
What are the key properties of methyl (5R)-4'-methyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
methyl (5R)-4'-methyl-4-(4-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 (5R)-4'-methyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate is sourced from PubChem (CID 40849849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).