[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-1,3-thiazolidine-2-carboxylate

C32H33Cl2F2N3O8S2 — CID 175208909

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 175208909) has the molecular formula C32H33Cl2F2N3O8S2 and a molecular weight of 760.66 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
• PubChem CID: 175208909
• Molecular Formula: C32H33Cl2F2N3O8S2
• Molecular Weight: 760.66 g/mol
• Exact Mass: 759.11
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
• SMILES: COc1ccc(S(=O)(=O)N2CCS[C@H]2C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1C(=O)N(C)C
• InChI: InChI=1S/C32H33Cl2F2N3O8S2/c1-38(2)29(40)22-13-20(7-9-25(22)44-3)49(42,43)39-10-11-48-30(39)31(41)46-27(14-21-23(33)15-37-16-24(21)34)19-6-8-26(47-32(35)36)28(12-19)45-17-18-4-5-18/h6-9,12-13,15-16,18,27,30,32H,4-5,10-11,14,17H2,1-3H3/t27?,30-/m0/s1
• InChIKey: PBVATILCFWEWRS-MILIPEGGSA-N
• XLogP: 6.08
• TPSA: 124.57 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.66
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-1,3-thiazolidine-2-carboxylate (CID 175208909) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-1,3-thiazolidine-2-carboxylate.

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

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-1,3-thiazolidine-2-carboxylate is COc1ccc(S(=O)(=O)N2CCS[C@H]2C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1C(=O)N(C)C.

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

The InChIKey is PBVATILCFWEWRS-MILIPEGGSA-N. The full InChI is InChI=1S/C32H33Cl2F2N3O8S2/c1-38(2)29(40)22-13-20(7-9-25(22)44-3)49(42,43)39-10-11-48-30(39)31(41)46-27(14-21-23(33)15-37-16-24(21)34)19-6-8-26(47-32(35)36)28(12-19)45-17-18-4-5-18/h6-9,12-13,15-16,18,27,30,32H,4-5,10-11,14,17H2,1-3H3/t27?,30-/m0/s1.

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 760.66 g/mol, XLogP of 6.08, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 175208909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).