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

C31H26N4OS — CID 3302874

IUPAC1-[4-(2-methylphenyl)-4'-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2C)C2(S1)c1ccccc1C(c1ccc(C)cc1)=NN2c1ccccc1
InChIInChI=1S/C31H26N4OS/c1-21-17-19-24(20-18-21)29-26-14-8-9-15-27(26)31(34(32-29)25-12-5-4-6-13-25)35(33-30(37-31)23(3)36)28-16-10-7-11-22(28)2/h4-20H,1-3H3
InChIKeyCCNJPIVDGMOVHG-UHFFFAOYSA-N
MW502.64 g/mol
LogP6.84
Rot. Bonds4

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

1-[4-(2-methylphenyl)-4'-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 3302874) has the molecular formula C31H26N4OS and a molecular weight of 502.64 g/mol. Its IUPAC name is 1-[4-(2-methylphenyl)-4'-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methylphenyl)-4'-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID3302874
Molecular FormulaC31H26N4OS
Molecular Weight502.64 g/mol
Exact Mass502.18
IUPAC Name1-[4-(2-methylphenyl)-4'-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2C)C2(S1)c1ccccc1C(c1ccc(C)cc1)=NN2c1ccccc1
InChIInChI=1S/C31H26N4OS/c1-21-17-19-24(20-18-21)29-26-14-8-9-15-27(26)31(34(32-29)25-12-5-4-6-13-25)35(33-30(37-31)23(3)36)28-16-10-7-11-22(28)2/h4-20H,1-3H3
InChIKeyCCNJPIVDGMOVHG-UHFFFAOYSA-N
XLogP6.84
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylphenyl)-4'-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4-(2-methylphenyl)-4'-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 3302874) is 1-[4-(2-methylphenyl)-4'-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4-(2-methylphenyl)-4'-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4-(2-methylphenyl)-4'-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CC(=O)C1=NN(c2ccccc2C)C2(S1)c1ccccc1C(c1ccc(C)cc1)=NN2c1ccccc1.
What is the InChIKey of 1-[4-(2-methylphenyl)-4'-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is CCNJPIVDGMOVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4OS/c1-21-17-19-24(20-18-21)29-26-14-8-9-15-27(26)31(34(32-29)25-12-5-4-6-13-25)35(33-30(37-31)23(3)36)28-16-10-7-11-22(28)2/h4-20H,1-3H3.
What are the key properties of 1-[4-(2-methylphenyl)-4'-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4-(2-methylphenyl)-4'-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 502.64 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylphenyl)-4'-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 3302874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).