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

C30H22Cl2N4OS — CID 91962585

IUPAC1-[4-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)c(C)c2Cl)C2(S1)c1ccccc1C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C30H22Cl2N4OS/c1-19-25(31)17-18-26(27(19)32)36-30(38-29(34-36)20(2)37)24-16-10-9-15-23(24)28(21-11-5-3-6-12-21)33-35(30)22-13-7-4-8-14-22/h3-18H,1-2H3
InChIKeyUPCGJBQKYUPKEO-UHFFFAOYSA-N
MW557.51 g/mol
LogP7.84
Rot. Bonds4

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

1-[4-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 91962585) has the molecular formula C30H22Cl2N4OS and a molecular weight of 557.51 g/mol. Its IUPAC name is 1-[4-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID91962585
Molecular FormulaC30H22Cl2N4OS
Molecular Weight557.51 g/mol
Exact Mass556.09
IUPAC Name1-[4-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)c(C)c2Cl)C2(S1)c1ccccc1C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C30H22Cl2N4OS/c1-19-25(31)17-18-26(27(19)32)36-30(38-29(34-36)20(2)37)24-16-10-9-15-23(24)28(21-11-5-3-6-12-21)33-35(30)22-13-7-4-8-14-22/h3-18H,1-2H3
InChIKeyUPCGJBQKYUPKEO-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-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 91962585) is 1-[4-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CC(=O)C1=NN(c2ccc(Cl)c(C)c2Cl)C2(S1)c1ccccc1C(c1ccccc1)=NN2c1ccccc1.
What is the InChIKey of 1-[4-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is UPCGJBQKYUPKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2N4OS/c1-19-25(31)17-18-26(27(19)32)36-30(38-29(34-36)20(2)37)24-16-10-9-15-23(24)28(21-11-5-3-6-12-21)33-35(30)22-13-7-4-8-14-22/h3-18H,1-2H3.
What are the key properties of 1-[4-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[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-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 91962585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).