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

C23H24F2N2O4S — CID 10115627

IUPAC2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CC3)c2)s1
InChIInChI=1S/C23H24F2N2O4S/c1-23(2,28)21-26-13-20(32-21)17(11-14-7-9-27(29)10-8-14)15-3-6-18(31-22(24)25)19(12-15)30-16-4-5-16/h3,6-10,12-13,16-17,22,28H,4-5,11H2,1-2H3
InChIKeyGYEBGKYPRQPFOO-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.52
Rot. Bonds9

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

2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol (PubChem CID 10115627) has the molecular formula C23H24F2N2O4S and a molecular weight of 462.52 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]propan-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]propan-2-ol
PubChem CID10115627
Molecular FormulaC23H24F2N2O4S
Molecular Weight462.52 g/mol
Exact Mass462.14
IUPAC Name2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CC3)c2)s1
InChIInChI=1S/C23H24F2N2O4S/c1-23(2,28)21-26-13-20(32-21)17(11-14-7-9-27(29)10-8-14)15-3-6-18(31-22(24)25)19(12-15)30-16-4-5-16/h3,6-10,12-13,16-17,22,28H,4-5,11H2,1-2H3
InChIKeyGYEBGKYPRQPFOO-UHFFFAOYSA-N
XLogP4.52
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.52
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]propan-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]propan-2-ol (CID 10115627) is 2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-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]propan-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]propan-2-ol is CC(C)(O)c1ncc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CC3)c2)s1.
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]propan-2-ol?
The InChIKey is GYEBGKYPRQPFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O4S/c1-23(2,28)21-26-13-20(32-21)17(11-14-7-9-27(29)10-8-14)15-3-6-18(31-22(24)25)19(12-15)30-16-4-5-16/h3,6-10,12-13,16-17,22,28H,4-5,11H2,1-2H3.
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]propan-2-ol?
2-[5-[1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol has a molecular weight of 462.52 g/mol, XLogP of 4.52, 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]propan-2-ol is sourced from PubChem (CID 10115627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).