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

C30H22Cl2N4OS — CID 3248984

IUPAC1-[4-(3-chloro-2-methylphenyl)-4'-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2cccc(Cl)c2C)C2(S1)c1ccccc1C(c1ccc(Cl)cc1)=NN2c1ccccc1
InChIInChI=1S/C30H22Cl2N4OS/c1-19-26(32)13-8-14-27(19)36-30(38-29(34-36)20(2)37)25-12-7-6-11-24(25)28(21-15-17-22(31)18-16-21)33-35(30)23-9-4-3-5-10-23/h3-18H,1-2H3
InChIKeyJDBGJRAODJJQSS-UHFFFAOYSA-N
MW557.51 g/mol
LogP7.84
Rot. Bonds4

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

1-[4-(3-chloro-2-methylphenyl)-4'-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 3248984) has the molecular formula C30H22Cl2N4OS and a molecular weight of 557.51 g/mol. Its IUPAC name is 1-[4-(3-chloro-2-methylphenyl)-4'-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chloro-2-methylphenyl)-4'-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID3248984
Molecular FormulaC30H22Cl2N4OS
Molecular Weight557.51 g/mol
Exact Mass556.09
IUPAC Name1-[4-(3-chloro-2-methylphenyl)-4'-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2cccc(Cl)c2C)C2(S1)c1ccccc1C(c1ccc(Cl)cc1)=NN2c1ccccc1
InChIInChI=1S/C30H22Cl2N4OS/c1-19-26(32)13-8-14-27(19)36-30(38-29(34-36)20(2)37)25-12-7-6-11-24(25)28(21-15-17-22(31)18-16-21)33-35(30)23-9-4-3-5-10-23/h3-18H,1-2H3
InChIKeyJDBGJRAODJJQSS-UHFFFAOYSA-N
XLogP7.84
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 57.84
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-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4-(3-chloro-2-methylphenyl)-4'-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 3248984) is 1-[4-(3-chloro-2-methylphenyl)-4'-(4-chlorophenyl)-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-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4-(3-chloro-2-methylphenyl)-4'-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CC(=O)C1=NN(c2cccc(Cl)c2C)C2(S1)c1ccccc1C(c1ccc(Cl)cc1)=NN2c1ccccc1.
What is the InChIKey of 1-[4-(3-chloro-2-methylphenyl)-4'-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is JDBGJRAODJJQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2N4OS/c1-19-26(32)13-8-14-27(19)36-30(38-29(34-36)20(2)37)25-12-7-6-11-24(25)28(21-15-17-22(31)18-16-21)33-35(30)23-9-4-3-5-10-23/h3-18H,1-2H3.
What are the key properties of 1-[4-(3-chloro-2-methylphenyl)-4'-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4-(3-chloro-2-methylphenyl)-4'-(4-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 557.51 g/mol, XLogP of 7.84, 4 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-chlorophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 3248984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).