(2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]

C34H25BrN4S — CID 98309478

IUPAC(2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESCc1ccc(C2=NN(c3ccccc3)[C@@]3(S2)c2ccccc2C(c2ccc(Br)cc2)=NN3c2ccccc2)cc1
InChIInChI=1S/C34H25BrN4S/c1-24-16-18-26(19-17-24)33-37-39(29-12-6-3-7-13-29)34(40-33)31-15-9-8-14-30(31)32(25-20-22-27(35)23-21-25)36-38(34)28-10-4-2-5-11-28/h2-23H,1H3/t34-/m1/s1
InChIKeyIBDVAMXASVCXTM-UUWRZZSWSA-N
MW601.57 g/mol
LogP8.76
Rot. Bonds4

About (2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]

(2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] (PubChem CID 98309478) has the molecular formula C34H25BrN4S and a molecular weight of 601.57 g/mol. Its IUPAC name is (2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine].

Molecular Properties

Compound Name(2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
PubChem CID98309478
Molecular FormulaC34H25BrN4S
Molecular Weight601.57 g/mol
Exact Mass600.10
IUPAC Name(2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESCc1ccc(C2=NN(c3ccccc3)[C@@]3(S2)c2ccccc2C(c2ccc(Br)cc2)=NN3c2ccccc2)cc1
InChIInChI=1S/C34H25BrN4S/c1-24-16-18-26(19-17-24)33-37-39(29-12-6-3-7-13-29)34(40-33)31-15-9-8-14-30(31)32(25-20-22-27(35)23-21-25)36-38(34)28-10-4-2-5-11-28/h2-23H,1H3/t34-/m1/s1
InChIKeyIBDVAMXASVCXTM-UUWRZZSWSA-N
XLogP8.76
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.57
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 4979275
4'-(2,5-dimethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
CID 3805207
[(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
CID 40732315
1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732652
1-[(5S)-4'-(4-ethylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 25277138
1-[4-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 91962585
ethyl (5S)-4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 92907446
4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide
CID 3567504
ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40926917
1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732318
[4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 91962596
(4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone
CID 4554603

Frequently Asked Questions

What is the IUPAC name of (2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The IUPAC name of (2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] (CID 98309478) is (2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine].
What is the SMILES notation for (2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The canonical SMILES for (2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] is Cc1ccc(C2=NN(c3ccccc3)[C@@]3(S2)c2ccccc2C(c2ccc(Br)cc2)=NN3c2ccccc2)cc1.
What is the InChIKey of (2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The InChIKey is IBDVAMXASVCXTM-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H25BrN4S/c1-24-16-18-26(19-17-24)33-37-39(29-12-6-3-7-13-29)34(40-33)31-15-9-8-14-30(31)32(25-20-22-27(35)23-21-25)36-38(34)28-10-4-2-5-11-28/h2-23H,1H3/t34-/m1/s1.
What are the key properties of (2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
(2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] has a molecular weight of 601.57 g/mol, XLogP of 8.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] is sourced from PubChem (CID 98309478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).