2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C23H18F8N2O4S — CID 11731453

IUPAC2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILES[O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1
InChIInChI=1S/C23H18F8N2O4S/c24-20(25)37-16-4-1-13(10-17(16)36-14-2-3-14)15(9-12-5-7-33(35)8-6-12)18-11-32-19(38-18)21(34,22(26,27)28)23(29,30)31/h1,4-8,10-11,14-15,20,34H,2-3,9H2
InChIKeyMAPDIHNVSBQMEP-UHFFFAOYSA-N
MW570.46 g/mol
LogP5.61
Rot. Bonds9

About 2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11731453) has the molecular formula C23H18F8N2O4S and a molecular weight of 570.46 g/mol. Its IUPAC name is 2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11731453
Molecular FormulaC23H18F8N2O4S
Molecular Weight570.46 g/mol
Exact Mass570.09
IUPAC Name2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILES[O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1
InChIInChI=1S/C23H18F8N2O4S/c24-20(25)37-16-4-1-13(10-17(16)36-14-2-3-14)15(9-12-5-7-33(35)8-6-12)18-11-32-19(38-18)21(34,22(26,27)28)23(29,30)31/h1,4-8,10-11,14-15,20,34H,2-3,9H2
InChIKeyMAPDIHNVSBQMEP-UHFFFAOYSA-N
XLogP5.61
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.46
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11731453) is 2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is [O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1.
What is the InChIKey of 2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is MAPDIHNVSBQMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F8N2O4S/c24-20(25)37-16-4-1-13(10-17(16)36-14-2-3-14)15(9-12-5-7-33(35)8-6-12)18-11-32-19(38-18)21(34,22(26,27)28)23(29,30)31/h1,4-8,10-11,14-15,20,34H,2-3,9H2.
What are the key properties of 2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 570.46 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11731453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).