[(1R)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate

About [(1R)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate

[(1R)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 71092811) has the molecular formula C31H31Cl2F2N3O8S2 and a molecular weight of 746.64 g/mol. Its IUPAC name is [(1R)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate.

Molecular Properties

Compound Name	[(1R)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
PubChem CID	71092811
Molecular Formula	C31H31Cl2F2N3O8S2
Molecular Weight	746.64 g/mol
Exact Mass	745.09
IUPAC Name	[(1R)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
SMILES	CN(C)C(=O)c1cccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
InChI	InChI=1S/C31H31Cl2F2N3O8S2/c1-36(2)28(39)20-4-3-5-21(12-20)48(42,43)38-10-11-47-29(38)30(40)45-26(14-22-23(32)15-37(41)16-24(22)33)19-8-9-25(46-31(34)35)27(13-19)44-17-18-6-7-18/h3-5,8-9,12-13,15-16,18,26,29,31H,6-7,10-11,14,17H2,1-2H3/t26-,29+/m1/s1
InChIKey	KOVUQUXRMIAWMX-UHSQPCAPSA-N
XLogP	5.31
TPSA	129.39 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.64
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of [(1R)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate (CID 71092811) is [(1R)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate.

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

The canonical SMILES for [(1R)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate is CN(C)C(=O)c1cccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.

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

The InChIKey is KOVUQUXRMIAWMX-UHSQPCAPSA-N. The full InChI is InChI=1S/C31H31Cl2F2N3O8S2/c1-36(2)28(39)20-4-3-5-21(12-20)48(42,43)38-10-11-47-29(38)30(40)45-26(14-22-23(32)15-37(41)16-24(22)33)19-8-9-25(46-31(34)35)27(13-19)44-17-18-6-7-18/h3-5,8-9,12-13,15-16,18,26,29,31H,6-7,10-11,14,17H2,1-2H3/t26-,29+/m1/s1.

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

[(1R)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 746.64 g/mol, XLogP of 5.31, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 71092811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).