[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

C27H22Cl2F2N2O8S — CID 71554172

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (PubChem CID 71554172) has the molecular formula C27H22Cl2F2N2O8S and a molecular weight of 643.45 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
• PubChem CID: 71554172
• Molecular Formula: C27H22Cl2F2N2O8S
• Molecular Weight: 643.45 g/mol
• Exact Mass: 642.04
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
• SMILES: O=C(CN1C(=O)c2ccccc2S1(=O)=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C27H22Cl2F2N2O8S/c28-19-11-32(36)12-20(29)18(19)10-22(16-7-8-21(41-27(30)31)23(9-16)39-14-15-5-6-15)40-25(34)13-33-26(35)17-3-1-2-4-24(17)42(33,37)38/h1-4,7-9,11-12,15,22,27H,5-6,10,13-14H2/t22-/m0/s1
• InChIKey: HDTVHQSTIZRPDD-QFIPXVFZSA-N
• XLogP: 4.69
• TPSA: 126.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.45
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (CID 71554172) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is O=C(CN1C(=O)c2ccccc2S1(=O)=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?

The InChIKey is HDTVHQSTIZRPDD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H22Cl2F2N2O8S/c28-19-11-32(36)12-20(29)18(19)10-22(16-7-8-21(41-27(30)31)23(9-16)39-14-15-5-6-15)40-25(34)13-33-26(35)17-3-1-2-4-24(17)42(33,37)38/h1-4,7-9,11-12,15,22,27H,5-6,10,13-14H2/t22-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate has a molecular weight of 643.45 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is sourced from PubChem (CID 71554172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).