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

C32H27ClN4OS — CID 3308493

IUPAC1-[4-(3-chloro-2-methylphenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCCc1ccc(C2=NN(c3ccccc3)C3(SC(C(C)=O)=NN3c3cccc(Cl)c3C)c3ccccc32)cc1
InChIInChI=1S/C32H27ClN4OS/c1-4-23-17-19-24(20-18-23)30-26-13-8-9-14-27(26)32(36(34-30)25-11-6-5-7-12-25)37(35-31(39-32)22(3)38)29-16-10-15-28(33)21(29)2/h5-20H,4H2,1-3H3
InChIKeyBADRFGHPPQMYQU-UHFFFAOYSA-N
MW551.12 g/mol
LogP7.75
Rot. Bonds5

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

1-[4-(3-chloro-2-methylphenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 3308493) has the molecular formula C32H27ClN4OS and a molecular weight of 551.12 g/mol. Its IUPAC name is 1-[4-(3-chloro-2-methylphenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chloro-2-methylphenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID3308493
Molecular FormulaC32H27ClN4OS
Molecular Weight551.12 g/mol
Exact Mass550.16
IUPAC Name1-[4-(3-chloro-2-methylphenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCCc1ccc(C2=NN(c3ccccc3)C3(SC(C(C)=O)=NN3c3cccc(Cl)c3C)c3ccccc32)cc1
InChIInChI=1S/C32H27ClN4OS/c1-4-23-17-19-24(20-18-23)30-26-13-8-9-14-27(26)32(36(34-30)25-11-6-5-7-12-25)37(35-31(39-32)22(3)38)29-16-10-15-28(33)21(29)2/h5-20H,4H2,1-3H3
InChIKeyBADRFGHPPQMYQU-UHFFFAOYSA-N
XLogP7.75
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.12
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-2-methylphenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4-(3-chloro-2-methylphenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 3308493) is 1-[4-(3-chloro-2-methylphenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4-(3-chloro-2-methylphenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4-(3-chloro-2-methylphenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CCc1ccc(C2=NN(c3ccccc3)C3(SC(C(C)=O)=NN3c3cccc(Cl)c3C)c3ccccc32)cc1.
What is the InChIKey of 1-[4-(3-chloro-2-methylphenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is BADRFGHPPQMYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN4OS/c1-4-23-17-19-24(20-18-23)30-26-13-8-9-14-27(26)32(36(34-30)25-11-6-5-7-12-25)37(35-31(39-32)22(3)38)29-16-10-15-28(33)21(29)2/h5-20H,4H2,1-3H3.
What are the key properties of 1-[4-(3-chloro-2-methylphenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4-(3-chloro-2-methylphenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 551.12 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-2-methylphenyl)-4'-(4-ethylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 3308493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).