[1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate

C28H28Cl2N2O6S2 — CID 71174469

About [1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate

[1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate (PubChem CID 71174469) has the molecular formula C28H28Cl2N2O6S2 and a molecular weight of 623.58 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate
• PubChem CID: 71174469
• Molecular Formula: C28H28Cl2N2O6S2
• Molecular Weight: 623.58 g/mol
• Exact Mass: 622.08
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate
• SMILES: COc1ccc(C(Cc2c(Cl)cncc2Cl)OC(=O)[C@@H]2SCCN2S(=O)(=O)c2ccccc2)cc1OCC1CC1
• InChI: InChI=1S/C28H28Cl2N2O6S2/c1-36-24-10-9-19(13-26(24)37-17-18-7-8-18)25(14-21-22(29)15-31-16-23(21)30)38-28(33)27-32(11-12-39-27)40(34,35)20-5-3-2-4-6-20/h2-6,9-10,13,15-16,18,25,27H,7-8,11-12,14,17H2,1H3/t25?,27-/m0/s1
• InChIKey: DJNHXNXAELWENX-GPNIZQGCSA-N
• XLogP: 5.78
• TPSA: 95.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.58
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate (CID 71174469) is [1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate is COc1ccc(C(Cc2c(Cl)cncc2Cl)OC(=O)[C@@H]2SCCN2S(=O)(=O)c2ccccc2)cc1OCC1CC1.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate?

The InChIKey is DJNHXNXAELWENX-GPNIZQGCSA-N. The full InChI is InChI=1S/C28H28Cl2N2O6S2/c1-36-24-10-9-19(13-26(24)37-17-18-7-8-18)25(14-21-22(29)15-31-16-23(21)30)38-28(33)27-32(11-12-39-27)40(34,35)20-5-3-2-4-6-20/h2-6,9-10,13,15-16,18,25,27H,7-8,11-12,14,17H2,1H3/t25?,27-/m0/s1.

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate?

[1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate has a molecular weight of 623.58 g/mol, XLogP of 5.78, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 71174469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).