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

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1,3-thiazolidine-2-carboxylate;hydrochloride (PubChem CID 71092523) has the molecular formula C22H23Cl3F2N2O5S and a molecular weight of 571.86 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 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] 1,3-thiazolidine-2-carboxylate;hydrochloride
PubChem CID	71092523
Molecular Formula	C22H23Cl3F2N2O5S
Molecular Weight	571.86 g/mol
Exact Mass	570.04
IUPAC Name	[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1,3-thiazolidine-2-carboxylate;hydrochloride
SMILES	Cl.O=C(OC(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)C1NCCS1
InChI	InChI=1S/C22H22Cl2F2N2O5S.ClH/c23-15-9-28(30)10-16(24)14(15)8-18(32-21(29)20-27-5-6-34-20)13-3-4-17(33-22(25)26)19(7-13)31-11-12-1-2-12;/h3-4,7,9-10,12,18,20,22,27H,1-2,5-6,8,11H2;1H
InChIKey	OEKHQHPOQBNHKX-UHFFFAOYSA-N
XLogP	4.93
TPSA	83.73 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.86
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 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] 1,3-thiazolidine-2-carboxylate;hydrochloride (CID 71092523) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 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] 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] 1,3-thiazolidine-2-carboxylate;hydrochloride is Cl.O=C(OC(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)C1NCCS1.

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

The InChIKey is OEKHQHPOQBNHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F2N2O5S.ClH/c23-15-9-28(30)10-16(24)14(15)8-18(32-21(29)20-27-5-6-34-20)13-3-4-17(33-22(25)26)19(7-13)31-11-12-1-2-12;/h3-4,7,9-10,12,18,20,22,27H,1-2,5-6,8,11H2;1H.

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1,3-thiazolidine-2-carboxylate;hydrochloride has a molecular weight of 571.86 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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] 1,3-thiazolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 71092523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).