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

C30H23N5O3S — CID 3374875

IUPAC1-[4'-(4-methylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2[N+](=O)[O-])C2(S1)c1ccccc1C(c1ccc(C)cc1)=NN2c1ccccc1
InChIInChI=1S/C30H23N5O3S/c1-20-16-18-22(19-17-20)28-24-12-6-7-13-25(24)30(33(31-28)23-10-4-3-5-11-23)34(32-29(39-30)21(2)36)26-14-8-9-15-27(26)35(37)38/h3-19H,1-2H3
InChIKeyRZANEAVKQLRIMM-UHFFFAOYSA-N
MW533.61 g/mol
LogP6.44
Rot. Bonds5

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

1-[4'-(4-methylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 3374875) has the molecular formula C30H23N5O3S and a molecular weight of 533.61 g/mol. Its IUPAC name is 1-[4'-(4-methylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4'-(4-methylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID3374875
Molecular FormulaC30H23N5O3S
Molecular Weight533.61 g/mol
Exact Mass533.15
IUPAC Name1-[4'-(4-methylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2[N+](=O)[O-])C2(S1)c1ccccc1C(c1ccc(C)cc1)=NN2c1ccccc1
InChIInChI=1S/C30H23N5O3S/c1-20-16-18-22(19-17-20)28-24-12-6-7-13-25(24)30(33(31-28)23-10-4-3-5-11-23)34(32-29(39-30)21(2)36)26-14-8-9-15-27(26)35(37)38/h3-19H,1-2H3
InChIKeyRZANEAVKQLRIMM-UHFFFAOYSA-N
XLogP6.44
TPSA91.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 56.44
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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Frequently Asked Questions

What is the IUPAC name of 1-[4'-(4-methylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4'-(4-methylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 3374875) is 1-[4'-(4-methylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4'-(4-methylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4'-(4-methylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])C2(S1)c1ccccc1C(c1ccc(C)cc1)=NN2c1ccccc1.
What is the InChIKey of 1-[4'-(4-methylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is RZANEAVKQLRIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O3S/c1-20-16-18-22(19-17-20)28-24-12-6-7-13-25(24)30(33(31-28)23-10-4-3-5-11-23)34(32-29(39-30)21(2)36)26-14-8-9-15-27(26)35(37)38/h3-19H,1-2H3.
What are the key properties of 1-[4'-(4-methylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4'-(4-methylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 533.61 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-(4-methylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 3374875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).