[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate

C32H36Cl2N3O7S2+ — CID 140603638

About [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate

[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 140603638) has the molecular formula C32H36Cl2N3O7S2+ and a molecular weight of 709.69 g/mol. Its IUPAC name is [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
• PubChem CID: 140603638
• Molecular Formula: C32H36Cl2N3O7S2+
• Molecular Weight: 709.69 g/mol
• Exact Mass: 708.14
• IUPAC Name: [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
• SMILES: COc1ccc(C(Cc2c(Cl)c[nH+]cc2Cl)OC(=O)[C@@H]2SCCN2S(=O)(=O)c2cccc(C(=O)N(C)C)c2)cc1OC1CCCC1
• InChI: InChI=1S/C32H35Cl2N3O7S2/c1-36(2)30(38)21-7-6-10-23(15-21)46(40,41)37-13-14-45-31(37)32(39)44-28(17-24-25(33)18-35-19-26(24)34)20-11-12-27(42-3)29(16-20)43-22-8-4-5-9-22/h6-7,10-12,15-16,18-19,22,28,31H,4-5,8-9,13-14,17H2,1-3H3/p+1/t28?,31-/m0/s1
• InChIKey: HORKZBRVVSAYPJ-JFINJBMXSA-O
• XLogP: 5.43
• TPSA: 116.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.69
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate?

The IUPAC name of [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate (CID 140603638) is [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate.

What is the SMILES notation for [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate?

The canonical SMILES for [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate is COc1ccc(C(Cc2c(Cl)c[nH+]cc2Cl)OC(=O)[C@@H]2SCCN2S(=O)(=O)c2cccc(C(=O)N(C)C)c2)cc1OC1CCCC1.

What is the InChIKey of [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate?

The InChIKey is HORKZBRVVSAYPJ-JFINJBMXSA-O. The full InChI is InChI=1S/C32H35Cl2N3O7S2/c1-36(2)30(38)21-7-6-10-23(15-21)46(40,41)37-13-14-45-31(37)32(39)44-28(17-24-25(33)18-35-19-26(24)34)20-11-12-27(42-3)29(16-20)43-22-8-4-5-9-22/h6-7,10-12,15-16,18-19,22,28,31H,4-5,8-9,13-14,17H2,1-3H3/p+1/t28?,31-/m0/s1.

What are the key properties of [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate?

[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 709.69 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 140603638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).