1-(3,5-dichloro-4-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol

C11H10Cl2FN3O2S — CID 107574082

IUPAC1-(3,5-dichloro-4-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
SMILESOC(CNc1cc(Cl)c(F)c(Cl)c1)COc1cnsn1
InChIInChI=1S/C11H10Cl2FN3O2S/c12-8-1-6(2-9(13)11(8)14)15-3-7(18)5-19-10-4-16-20-17-10/h1-2,4,7,15,18H,3,5H2
InChIKeyFZTZBBJNJLLCEQ-UHFFFAOYSA-N
MW338.19 g/mol
LogP2.84
Rot. Bonds6

About 1-(3,5-dichloro-4-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol

1-(3,5-dichloro-4-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (PubChem CID 107574082) has the molecular formula C11H10Cl2FN3O2S and a molecular weight of 338.19 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-(3,5-dichloro-4-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
PubChem CID107574082
Molecular FormulaC11H10Cl2FN3O2S
Molecular Weight338.19 g/mol
Exact Mass336.99
IUPAC Name1-(3,5-dichloro-4-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
SMILESOC(CNc1cc(Cl)c(F)c(Cl)c1)COc1cnsn1
InChIInChI=1S/C11H10Cl2FN3O2S/c12-8-1-6(2-9(13)11(8)14)15-3-7(18)5-19-10-4-16-20-17-10/h1-2,4,7,15,18H,3,5H2
InChIKeyFZTZBBJNJLLCEQ-UHFFFAOYSA-N
XLogP2.84
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-Fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60896447
1-(3,4-Difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60896604
1-(2-Fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60896841
1-(4-Fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60897231
1-(1,2,5-Thiadiazol-3-yloxy)-3-(2,3,4-trifluoroanilino)propan-2-ol
CID 60897689
1-(2,5-Difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60898268
1-(2-Chloro-4-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60899300
1-(2,4-Difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60899909
1-(2,6-Difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60900794
1-(3-Chloro-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60901168
1-(3,5-Difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60901859
1-(5-Chloro-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60909860

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The IUPAC name of 1-(3,5-dichloro-4-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (CID 107574082) is 1-(3,5-dichloro-4-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol.
What is the SMILES notation for 1-(3,5-dichloro-4-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The canonical SMILES for 1-(3,5-dichloro-4-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol is OC(CNc1cc(Cl)c(F)c(Cl)c1)COc1cnsn1.
What is the InChIKey of 1-(3,5-dichloro-4-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The InChIKey is FZTZBBJNJLLCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2FN3O2S/c12-8-1-6(2-9(13)11(8)14)15-3-7(18)5-19-10-4-16-20-17-10/h1-2,4,7,15,18H,3,5H2.
What are the key properties of 1-(3,5-dichloro-4-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
1-(3,5-dichloro-4-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol has a molecular weight of 338.19 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol is sourced from PubChem (CID 107574082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).