methyl (8E)-7-(4-bromophenyl)-1,4-bis[(4-chlorophenyl)methyl]-8-(2-phenylethylidene)-6-sulfanylidene-1,4,7-triazaspiro[4.4]nonane-9-carboxylate

C36H32BrCl2N3O2S — CID 25271352

IUPACmethyl (8E)-7-(4-bromophenyl)-1,4-bis[(4-chlorophenyl)methyl]-8-(2-phenylethylidene)-6-sulfanylidene-1,4,7-triazaspiro[4.4]nonane-9-carboxylate
SMILESCOC(=O)C1/C(=C\Cc2ccccc2)N(c2ccc(Br)cc2)C(=S)C12N(Cc1ccc(Cl)cc1)CCN2Cc1ccc(Cl)cc1
InChIInChI=1S/C36H32BrCl2N3O2S/c1-44-34(43)33-32(20-11-25-5-3-2-4-6-25)42(31-18-12-28(37)13-19-31)35(45)36(33)40(23-26-7-14-29(38)15-8-26)21-22-41(36)24-27-9-16-30(39)17-10-27/h2-10,12-20,33H,11,21-24H2,1H3/b32-20+
InChIKeyPKLPGWUZIUKILA-UZWMFBFFSA-N
MW721.55 g/mol
LogP8.53
Rot. Bonds8

About methyl (8E)-7-(4-bromophenyl)-1,4-bis[(4-chlorophenyl)methyl]-8-(2-phenylethylidene)-6-sulfanylidene-1,4,7-triazaspiro[4.4]nonane-9-carboxylate

methyl (8E)-7-(4-bromophenyl)-1,4-bis[(4-chlorophenyl)methyl]-8-(2-phenylethylidene)-6-sulfanylidene-1,4,7-triazaspiro[4.4]nonane-9-carboxylate (PubChem CID 25271352) has the molecular formula C36H32BrCl2N3O2S and a molecular weight of 721.55 g/mol. Its IUPAC name is methyl (8E)-7-(4-bromophenyl)-1,4-bis[(4-chlorophenyl)methyl]-8-(2-phenylethylidene)-6-sulfanylidene-1,4,7-triazaspiro[4.4]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl (8E)-7-(4-bromophenyl)-1,4-bis[(4-chlorophenyl)methyl]-8-(2-phenylethylidene)-6-sulfanylidene-1,4,7-triazaspiro[4.4]nonane-9-carboxylate
PubChem CID25271352
Molecular FormulaC36H32BrCl2N3O2S
Molecular Weight721.55 g/mol
Exact Mass719.08
IUPAC Namemethyl (8E)-7-(4-bromophenyl)-1,4-bis[(4-chlorophenyl)methyl]-8-(2-phenylethylidene)-6-sulfanylidene-1,4,7-triazaspiro[4.4]nonane-9-carboxylate
SMILESCOC(=O)C1/C(=C\Cc2ccccc2)N(c2ccc(Br)cc2)C(=S)C12N(Cc1ccc(Cl)cc1)CCN2Cc1ccc(Cl)cc1
InChIInChI=1S/C36H32BrCl2N3O2S/c1-44-34(43)33-32(20-11-25-5-3-2-4-6-25)42(31-18-12-28(37)13-19-31)35(45)36(33)40(23-26-7-14-29(38)15-8-26)21-22-41(36)24-27-9-16-30(39)17-10-27/h2-10,12-20,33H,11,21-24H2,1H3/b32-20+
InChIKeyPKLPGWUZIUKILA-UZWMFBFFSA-N
XLogP8.53
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.55
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (8E)-7-(4-bromophenyl)-1,4-bis[(4-chlorophenyl)methyl]-8-(2-phenylethylidene)-6-sulfanylidene-1,4,7-triazaspiro[4.4]nonane-9-carboxylate with MolForge

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Related Compounds

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methyl 2-[(5'E)-4'-benzyl-1,3-bis[(4-chlorophenyl)methyl]-5'-(2-methoxy-2-oxoethylidene)-1'-phenylspiro[benzimidazole-2,3'-pyrrolidine]-2'-ylidene]propanoate
CID 51346510
dimethyl (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine-2,5-dicarboxylate
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methyl 4-[[2-[(4R)-3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40948593
3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid
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2-(4-bromophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 94826197
methyl 1-benzyl-2-methylaziridine-2-carboxylate
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methyl 4-[(4-bromophenyl)methylamino]-1-phenylpiperidine-4-carboxylate
CID 138707390
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
1-benzyl-2,2,4,6,6-pentamethylpiperidine;methyl carbamate
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dimethyl 1,3-bis[(4-bromophenyl)methyl]-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-phenylspiro[benzimidazole-2,4'-pyrrole]-2',3'-dicarboxylate
CID 51346504

Frequently Asked Questions

What is the IUPAC name of methyl (8E)-7-(4-bromophenyl)-1,4-bis[(4-chlorophenyl)methyl]-8-(2-phenylethylidene)-6-sulfanylidene-1,4,7-triazaspiro[4.4]nonane-9-carboxylate?
The IUPAC name of methyl (8E)-7-(4-bromophenyl)-1,4-bis[(4-chlorophenyl)methyl]-8-(2-phenylethylidene)-6-sulfanylidene-1,4,7-triazaspiro[4.4]nonane-9-carboxylate (CID 25271352) is methyl (8E)-7-(4-bromophenyl)-1,4-bis[(4-chlorophenyl)methyl]-8-(2-phenylethylidene)-6-sulfanylidene-1,4,7-triazaspiro[4.4]nonane-9-carboxylate.
What is the SMILES notation for methyl (8E)-7-(4-bromophenyl)-1,4-bis[(4-chlorophenyl)methyl]-8-(2-phenylethylidene)-6-sulfanylidene-1,4,7-triazaspiro[4.4]nonane-9-carboxylate?
The canonical SMILES for methyl (8E)-7-(4-bromophenyl)-1,4-bis[(4-chlorophenyl)methyl]-8-(2-phenylethylidene)-6-sulfanylidene-1,4,7-triazaspiro[4.4]nonane-9-carboxylate is COC(=O)C1/C(=C\Cc2ccccc2)N(c2ccc(Br)cc2)C(=S)C12N(Cc1ccc(Cl)cc1)CCN2Cc1ccc(Cl)cc1.
What is the InChIKey of methyl (8E)-7-(4-bromophenyl)-1,4-bis[(4-chlorophenyl)methyl]-8-(2-phenylethylidene)-6-sulfanylidene-1,4,7-triazaspiro[4.4]nonane-9-carboxylate?
The InChIKey is PKLPGWUZIUKILA-UZWMFBFFSA-N. The full InChI is InChI=1S/C36H32BrCl2N3O2S/c1-44-34(43)33-32(20-11-25-5-3-2-4-6-25)42(31-18-12-28(37)13-19-31)35(45)36(33)40(23-26-7-14-29(38)15-8-26)21-22-41(36)24-27-9-16-30(39)17-10-27/h2-10,12-20,33H,11,21-24H2,1H3/b32-20+.
What are the key properties of methyl (8E)-7-(4-bromophenyl)-1,4-bis[(4-chlorophenyl)methyl]-8-(2-phenylethylidene)-6-sulfanylidene-1,4,7-triazaspiro[4.4]nonane-9-carboxylate?
methyl (8E)-7-(4-bromophenyl)-1,4-bis[(4-chlorophenyl)methyl]-8-(2-phenylethylidene)-6-sulfanylidene-1,4,7-triazaspiro[4.4]nonane-9-carboxylate has a molecular weight of 721.55 g/mol, XLogP of 8.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8E)-7-(4-bromophenyl)-1,4-bis[(4-chlorophenyl)methyl]-8-(2-phenylethylidene)-6-sulfanylidene-1,4,7-triazaspiro[4.4]nonane-9-carboxylate is sourced from PubChem (CID 25271352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).