1-(4-bromo-2,5-difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol

C11H10BrF2N3O2S — CID 107611152

IUPAC1-(4-bromo-2,5-difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
SMILESOC(CNc1cc(F)c(Br)cc1F)COc1cnsn1
InChIInChI=1S/C11H10BrF2N3O2S/c12-7-1-9(14)10(2-8(7)13)15-3-6(18)5-19-11-4-16-20-17-11/h1-2,4,6,15,18H,3,5H2
InChIKeyUPMJDHKHVPBLPQ-UHFFFAOYSA-N
MW366.19 g/mol
LogP2.43
Rot. Bonds6

About 1-(4-bromo-2,5-difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol

1-(4-bromo-2,5-difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (PubChem CID 107611152) has the molecular formula C11H10BrF2N3O2S and a molecular weight of 366.19 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
PubChem CID107611152
Molecular FormulaC11H10BrF2N3O2S
Molecular Weight366.19 g/mol
Exact Mass364.96
IUPAC Name1-(4-bromo-2,5-difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
SMILESOC(CNc1cc(F)c(Br)cc1F)COc1cnsn1
InChIInChI=1S/C11H10BrF2N3O2S/c12-7-1-9(14)10(2-8(7)13)15-3-6(18)5-19-11-4-16-20-17-11/h1-2,4,6,15,18H,3,5H2
InChIKeyUPMJDHKHVPBLPQ-UHFFFAOYSA-N
XLogP2.43
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-Bromo-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 54938250
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-(4-Bromo-2-fluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60898655
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-(2-Bromo-4,6-difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60901584
1-(3,5-Difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60901859

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The IUPAC name of 1-(4-bromo-2,5-difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (CID 107611152) is 1-(4-bromo-2,5-difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-2,5-difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The canonical SMILES for 1-(4-bromo-2,5-difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol is OC(CNc1cc(F)c(Br)cc1F)COc1cnsn1.
What is the InChIKey of 1-(4-bromo-2,5-difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The InChIKey is UPMJDHKHVPBLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N3O2S/c12-7-1-9(14)10(2-8(7)13)15-3-6(18)5-19-11-4-16-20-17-11/h1-2,4,6,15,18H,3,5H2.
What are the key properties of 1-(4-bromo-2,5-difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
1-(4-bromo-2,5-difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol has a molecular weight of 366.19 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluoroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol is sourced from PubChem (CID 107611152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).