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

C30H28Cl2F2N2O8S2 — CID 122444522

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-methoxycarbonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 122444522) has the molecular formula C30H28Cl2F2N2O8S2 and a molecular weight of 717.60 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-methoxycarbonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-methoxycarbonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• PubChem CID: 122444522
• Molecular Formula: C30H28Cl2F2N2O8S2
• Molecular Weight: 717.60 g/mol
• Exact Mass: 716.06
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-methoxycarbonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• SMILES: COC(=O)c1ccc(S(=O)(=O)N2CCSC2C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1
• InChI: InChI=1S/C30H28Cl2F2N2O8S2/c1-41-28(37)18-4-7-20(8-5-18)46(39,40)36-10-11-45-27(36)29(38)43-25(13-21-22(31)14-35-15-23(21)32)19-6-9-24(44-30(33)34)26(12-19)42-16-17-2-3-17/h4-9,12,14-15,17,25,27,30H,2-3,10-11,13,16H2,1H3
• InChIKey: HNFVTBBOVFOJDL-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 121.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.60
LogP ≤ 5	6.16
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] 3-(4-methoxycarbonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-methoxycarbonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (CID 122444522) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-methoxycarbonylphenyl)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] 3-(4-methoxycarbonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-methoxycarbonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N2CCSC2C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1.

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

The InChIKey is HNFVTBBOVFOJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2F2N2O8S2/c1-41-28(37)18-4-7-20(8-5-18)46(39,40)36-10-11-45-27(36)29(38)43-25(13-21-22(31)14-35-15-23(21)32)19-6-9-24(44-30(33)34)26(12-19)42-16-17-2-3-17/h4-9,12,14-15,17,25,27,30H,2-3,10-11,13,16H2,1H3.

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-methoxycarbonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 717.60 g/mol, XLogP of 6.16, 13 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] 3-(4-methoxycarbonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 122444522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).