[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 1,3-thiazole-5-carboxylate

C24H20Cl2F2N2O7S — CID 89455440

About [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 1,3-thiazole-5-carboxylate

[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 1,3-thiazole-5-carboxylate (PubChem CID 89455440) has the molecular formula C24H20Cl2F2N2O7S and a molecular weight of 589.40 g/mol. Its IUPAC name is [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 1,3-thiazole-5-carboxylate
• PubChem CID: 89455440
• Molecular Formula: C24H20Cl2F2N2O7S
• Molecular Weight: 589.40 g/mol
• Exact Mass: 588.03
• IUPAC Name: [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 1,3-thiazole-5-carboxylate
• SMILES: O=C(COC(=O)c1cncs1)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C24H20Cl2F2N2O7S/c25-16-8-30(33)9-17(26)15(16)6-19(36-22(31)11-35-23(32)21-7-29-12-38-21)14-3-4-18(37-24(27)28)20(5-14)34-10-13-1-2-13/h3-5,7-9,12-13,19,24H,1-2,6,10-11H2/t19-/m0/s1
• InChIKey: HKJZQAZACUGMCZ-IBGZPJMESA-N
• XLogP: 5.16
• TPSA: 110.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.40
LogP ≤ 5	5.16
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'}

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 1,3-thiazole-5-carboxylate?

The IUPAC name of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 1,3-thiazole-5-carboxylate (CID 89455440) is [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 1,3-thiazole-5-carboxylate.

What is the SMILES notation for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 1,3-thiazole-5-carboxylate?

The canonical SMILES for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 1,3-thiazole-5-carboxylate is O=C(COC(=O)c1cncs1)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

What is the InChIKey of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 1,3-thiazole-5-carboxylate?

The InChIKey is HKJZQAZACUGMCZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20Cl2F2N2O7S/c25-16-8-30(33)9-17(26)15(16)6-19(36-22(31)11-35-23(32)21-7-29-12-38-21)14-3-4-18(37-24(27)28)20(5-14)34-10-13-1-2-13/h3-5,7-9,12-13,19,24H,1-2,6,10-11H2/t19-/m0/s1.

What are the key properties of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 1,3-thiazole-5-carboxylate?

[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 1,3-thiazole-5-carboxylate has a molecular weight of 589.40 g/mol, XLogP of 5.16, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 1,3-thiazole-5-carboxylate is sourced from PubChem (CID 89455440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).