(4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone

C29H22N4OS — CID 4554603

IUPAC(4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone
SMILESCC1=NN(c2ccccc2)C2(SC(C(=O)c3ccccc3)=NN2c2ccccc2)c2ccccc21
InChIInChI=1S/C29H22N4OS/c1-21-25-19-11-12-20-26(25)29(32(30-21)23-15-7-3-8-16-23)33(24-17-9-4-10-18-24)31-28(35-29)27(34)22-13-5-2-6-14-22/h2-20H,1H3
InChIKeyNUNGALMOEFLXOL-UHFFFAOYSA-N
MW474.59 g/mol
LogP6.49
Rot. Bonds4

About (4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone

(4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone (PubChem CID 4554603) has the molecular formula C29H22N4OS and a molecular weight of 474.59 g/mol. Its IUPAC name is (4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone.

Molecular Properties

Compound Name(4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone
PubChem CID4554603
Molecular FormulaC29H22N4OS
Molecular Weight474.59 g/mol
Exact Mass474.15
IUPAC Name(4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone
SMILESCC1=NN(c2ccccc2)C2(SC(C(=O)c3ccccc3)=NN2c2ccccc2)c2ccccc21
InChIInChI=1S/C29H22N4OS/c1-21-25-19-11-12-20-26(25)29(32(30-21)23-15-7-3-8-16-23)33(24-17-9-4-10-18-24)31-28(35-29)27(34)22-13-5-2-6-14-22/h2-20H,1H3
InChIKeyNUNGALMOEFLXOL-UHFFFAOYSA-N
XLogP6.49
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone?
The IUPAC name of (4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone (CID 4554603) is (4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone.
What is the SMILES notation for (4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone?
The canonical SMILES for (4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone is CC1=NN(c2ccccc2)C2(SC(C(=O)c3ccccc3)=NN2c2ccccc2)c2ccccc21.
What is the InChIKey of (4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone?
The InChIKey is NUNGALMOEFLXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4OS/c1-21-25-19-11-12-20-26(25)29(32(30-21)23-15-7-3-8-16-23)33(24-17-9-4-10-18-24)31-28(35-29)27(34)22-13-5-2-6-14-22/h2-20H,1H3.
What are the key properties of (4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone?
(4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone has a molecular weight of 474.59 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone is sourced from PubChem (CID 4554603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).