methyl (5R)-8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate

C25H18BrClN4O2S — CID 98379064

IUPACmethyl (5R)-8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(C=CC(c3ccc(Br)cc3)=NN2c2ccccc2)S1
InChIInChI=1S/C25H18BrClN4O2S/c1-33-24(32)23-29-31(21-13-11-19(27)12-14-21)25(34-23)16-15-22(17-7-9-18(26)10-8-17)28-30(25)20-5-3-2-4-6-20/h2-16H,1H3/t25-/m1/s1
InChIKeyPZCGVCLZMLYUBN-RUZDIDTESA-N
MW553.87 g/mol
LogP6.28
Rot. Bonds4

About methyl (5R)-8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate

methyl (5R)-8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate (PubChem CID 98379064) has the molecular formula C25H18BrClN4O2S and a molecular weight of 553.87 g/mol. Its IUPAC name is methyl (5R)-8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
PubChem CID98379064
Molecular FormulaC25H18BrClN4O2S
Molecular Weight553.87 g/mol
Exact Mass552.00
IUPAC Namemethyl (5R)-8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(C=CC(c3ccc(Br)cc3)=NN2c2ccccc2)S1
InChIInChI=1S/C25H18BrClN4O2S/c1-33-24(32)23-29-31(21-13-11-19(27)12-14-21)25(34-23)16-15-22(17-7-9-18(26)10-8-17)28-30(25)20-5-3-2-4-6-20/h2-16H,1H3/t25-/m1/s1
InChIKeyPZCGVCLZMLYUBN-RUZDIDTESA-N
XLogP6.28
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.87
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (5R)-8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
methyl (5R)-8-(4-bromophenyl)-4-(3-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 98588414
1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone
CID 92510802
1-[(5S)-4-(3-chlorophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone
CID 41011050
methyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate
CID 4540134
1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone
CID 41011101
ethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 4261672
7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 3724023
2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 3823660
dimethyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 23605125

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate?
The IUPAC name of methyl (5R)-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 98379064) is methyl (5R)-8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate.
What is the SMILES notation for methyl (5R)-8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate?
The canonical SMILES for methyl (5R)-8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate is COC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(C=CC(c3ccc(Br)cc3)=NN2c2ccccc2)S1.
What is the InChIKey of methyl (5R)-8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate?
The InChIKey is PZCGVCLZMLYUBN-RUZDIDTESA-N. The full InChI is InChI=1S/C25H18BrClN4O2S/c1-33-24(32)23-29-31(21-13-11-19(27)12-14-21)25(34-23)16-15-22(17-7-9-18(26)10-8-17)28-30(25)20-5-3-2-4-6-20/h2-16H,1H3/t25-/m1/s1.
What are the key properties of methyl (5R)-8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate?
methyl (5R)-8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate has a molecular weight of 553.87 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate is sourced from PubChem (CID 98379064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).