ethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate

C24H19BrN4O2S — CID 94842401

IUPACethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@]2(NN=C(c3ccccc3)c3ccccc32)S1
InChIInChI=1S/C24H19BrN4O2S/c1-2-31-23(30)22-27-29(18-14-12-17(25)13-15-18)24(32-22)20-11-7-6-10-19(20)21(26-28-24)16-8-4-3-5-9-16/h3-15,28H,2H2,1H3/t24-/m1/s1
InChIKeyKCXKSJMMGMWAMI-XMMPIXPASA-N
MW507.41 g/mol
LogP5.05
Rot. Bonds4

About ethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate

ethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate (PubChem CID 94842401) has the molecular formula C24H19BrN4O2S and a molecular weight of 507.41 g/mol. Its IUPAC name is ethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate
PubChem CID94842401
Molecular FormulaC24H19BrN4O2S
Molecular Weight507.41 g/mol
Exact Mass506.04
IUPAC Nameethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@]2(NN=C(c3ccccc3)c3ccccc32)S1
InChIInChI=1S/C24H19BrN4O2S/c1-2-31-23(30)22-27-29(18-14-12-17(25)13-15-18)24(32-22)20-11-7-6-10-19(20)21(26-28-24)16-8-4-3-5-9-16/h3-15,28H,2H2,1H3/t24-/m1/s1
InChIKeyKCXKSJMMGMWAMI-XMMPIXPASA-N
XLogP5.05
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (5R)-4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 124598150
ethyl 8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 91962592
1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732652
ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40926917
ethyl (5S)-4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 92907446
ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 98309608
ethyl (5S)-4-(4-bromophenyl)-8-(2,5-dimethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate
CID 98311543
ethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate
CID 44587369
[(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
CID 40732315
1-[(5S)-4'-(4-ethylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 25277138
methyl (5R)-8-(4-bromophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 98588416
methyl 8-(4-bromophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 91962619

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate?
The IUPAC name of ethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate (CID 94842401) is ethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate.
What is the SMILES notation for ethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate?
The canonical SMILES for ethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate is CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@]2(NN=C(c3ccccc3)c3ccccc32)S1.
What is the InChIKey of ethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate?
The InChIKey is KCXKSJMMGMWAMI-XMMPIXPASA-N. The full InChI is InChI=1S/C24H19BrN4O2S/c1-2-31-23(30)22-27-29(18-14-12-17(25)13-15-18)24(32-22)20-11-7-6-10-19(20)21(26-28-24)16-8-4-3-5-9-16/h3-15,28H,2H2,1H3/t24-/m1/s1.
What are the key properties of ethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate?
ethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate has a molecular weight of 507.41 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate is sourced from PubChem (CID 94842401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).