[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(2-aminoethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;hydrochloride

C31H33Cl3F2N4O8S2 — CID 118558456

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(2-aminoethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;hydrochloride

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(2-aminoethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;hydrochloride (PubChem CID 118558456) has the molecular formula C31H33Cl3F2N4O8S2 and a molecular weight of 798.11 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(2-aminoethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(2-aminoethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;hydrochloride
• PubChem CID: 118558456
• Molecular Formula: C31H33Cl3F2N4O8S2
• Molecular Weight: 798.11 g/mol
• Exact Mass: 796.08
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(2-aminoethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;hydrochloride
• SMILES: Cl.NCCNC(=O)c1cccc(S(=O)(=O)N2CCSC2C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
• InChI: InChI=1S/C31H32Cl2F2N4O8S2.ClH/c32-23-15-38(42)16-24(33)22(23)14-26(19-6-7-25(47-31(34)35)27(13-19)45-17-18-4-5-18)46-30(41)29-39(10-11-48-29)49(43,44)21-3-1-2-20(12-21)28(40)37-9-8-36;/h1-3,6-7,12-13,15-16,18,26,29,31H,4-5,8-11,14,17,36H2,(H,37,40);1H
• InChIKey: YUIHAWPBMHPRGE-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 164.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	798.11
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(2-aminoethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;hydrochloride?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(2-aminoethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;hydrochloride (CID 118558456) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(2-aminoethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;hydrochloride.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(2-aminoethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;hydrochloride?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(2-aminoethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;hydrochloride is Cl.NCCNC(=O)c1cccc(S(=O)(=O)N2CCSC2C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(2-aminoethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;hydrochloride?

The InChIKey is YUIHAWPBMHPRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2F2N4O8S2.ClH/c32-23-15-38(42)16-24(33)22(23)14-26(19-6-7-25(47-31(34)35)27(13-19)45-17-18-4-5-18)46-30(41)29-39(10-11-48-29)49(43,44)21-3-1-2-20(12-21)28(40)37-9-8-36;/h1-3,6-7,12-13,15-16,18,26,29,31H,4-5,8-11,14,17,36H2,(H,37,40);1H.

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(2-aminoethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;hydrochloride?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(2-aminoethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;hydrochloride has a molecular weight of 798.11 g/mol, XLogP of 4.72, 15 rotatable bonds, 2 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-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(2-aminoethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 118558456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).