[2-(3,5-dichloro-4-pyridinyl)-1-(7-methoxyspiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate

C32H33Cl2N3O8S2 — CID 154475189

About [2-(3,5-dichloro-4-pyridinyl)-1-(7-methoxyspiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate

[2-(3,5-dichloro-4-pyridinyl)-1-(7-methoxyspiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 154475189) has the molecular formula C32H33Cl2N3O8S2 and a molecular weight of 722.67 g/mol. Its IUPAC name is [2-(3,5-dichloro-4-pyridinyl)-1-(7-methoxyspiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-(3,5-dichloro-4-pyridinyl)-1-(7-methoxyspiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
• PubChem CID: 154475189
• Molecular Formula: C32H33Cl2N3O8S2
• Molecular Weight: 722.67 g/mol
• Exact Mass: 721.11
• IUPAC Name: [2-(3,5-dichloro-4-pyridinyl)-1-(7-methoxyspiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
• SMILES: COc1ccc(C(Cc2c(Cl)cncc2Cl)OC(=O)[C@@H]2SCCN2S(=O)(=O)c2cccc(C(=O)N(C)C)c2)c2c1OC1(CCCC1)O2
• InChI: InChI=1S/C32H33Cl2N3O8S2/c1-36(2)29(38)19-7-6-8-20(15-19)47(40,41)37-13-14-46-30(37)31(39)43-26(16-22-23(33)17-35-18-24(22)34)21-9-10-25(42-3)28-27(21)44-32(45-28)11-4-5-12-32/h6-10,15,17-18,26,30H,4-5,11-14,16H2,1-3H3/t26?,30-/m0/s1
• InChIKey: FGUMPSYTNRDERY-WSXWNZDHSA-N
• XLogP: 5.73
• TPSA: 124.57 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.67
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloro-4-pyridinyl)-1-(7-methoxyspiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate?

The IUPAC name of [2-(3,5-dichloro-4-pyridinyl)-1-(7-methoxyspiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate (CID 154475189) is [2-(3,5-dichloro-4-pyridinyl)-1-(7-methoxyspiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate.

What is the SMILES notation for [2-(3,5-dichloro-4-pyridinyl)-1-(7-methoxyspiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate?

The canonical SMILES for [2-(3,5-dichloro-4-pyridinyl)-1-(7-methoxyspiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate is COc1ccc(C(Cc2c(Cl)cncc2Cl)OC(=O)[C@@H]2SCCN2S(=O)(=O)c2cccc(C(=O)N(C)C)c2)c2c1OC1(CCCC1)O2.

What is the InChIKey of [2-(3,5-dichloro-4-pyridinyl)-1-(7-methoxyspiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate?

The InChIKey is FGUMPSYTNRDERY-WSXWNZDHSA-N. The full InChI is InChI=1S/C32H33Cl2N3O8S2/c1-36(2)29(38)19-7-6-8-20(15-19)47(40,41)37-13-14-46-30(37)31(39)43-26(16-22-23(33)17-35-18-24(22)34)21-9-10-25(42-3)28-27(21)44-32(45-28)11-4-5-12-32/h6-10,15,17-18,26,30H,4-5,11-14,16H2,1-3H3/t26?,30-/m0/s1.

What are the key properties of [2-(3,5-dichloro-4-pyridinyl)-1-(7-methoxyspiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate?

[2-(3,5-dichloro-4-pyridinyl)-1-(7-methoxyspiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 722.67 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,5-dichloro-4-pyridinyl)-1-(7-methoxyspiro[1,3-benzodioxole-2,1'-cyclopentane]-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 154475189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).