1-bromo-3-[2-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]ethoxy]phenoxy]propan-2-ol

C14H15Br2NO4S — CID 70510785

IUPAC1-bromo-3-[2-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]ethoxy]phenoxy]propan-2-ol
SMILESOC(CBr)COc1ccccc1OCCOc1ncc(Br)s1
InChIInChI=1S/C14H15Br2NO4S/c15-7-10(18)9-21-12-4-2-1-3-11(12)19-5-6-20-14-17-8-13(16)22-14/h1-4,8,10,18H,5-7,9H2
InChIKeyRVDADRFAWZPGIE-UHFFFAOYSA-N
MW453.15 g/mol
LogP3.50
Rot. Bonds9

About 1-bromo-3-[2-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]ethoxy]phenoxy]propan-2-ol

1-bromo-3-[2-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]ethoxy]phenoxy]propan-2-ol (PubChem CID 70510785) has the molecular formula C14H15Br2NO4S and a molecular weight of 453.15 g/mol. Its IUPAC name is 1-bromo-3-[2-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]ethoxy]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-[2-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]ethoxy]phenoxy]propan-2-ol
PubChem CID70510785
Molecular FormulaC14H15Br2NO4S
Molecular Weight453.15 g/mol
Exact Mass450.91
IUPAC Name1-bromo-3-[2-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]ethoxy]phenoxy]propan-2-ol
SMILESOC(CBr)COc1ccccc1OCCOc1ncc(Br)s1
InChIInChI=1S/C14H15Br2NO4S/c15-7-10(18)9-21-12-4-2-1-3-11(12)19-5-6-20-14-17-8-13(16)22-14/h1-4,8,10,18H,5-7,9H2
InChIKeyRVDADRFAWZPGIE-UHFFFAOYSA-N
XLogP3.50
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.15
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]ethoxy]phenoxy]propan-2-ol?
The IUPAC name of 1-bromo-3-[2-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]ethoxy]phenoxy]propan-2-ol (CID 70510785) is 1-bromo-3-[2-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]ethoxy]phenoxy]propan-2-ol.
What is the SMILES notation for 1-bromo-3-[2-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]ethoxy]phenoxy]propan-2-ol?
The canonical SMILES for 1-bromo-3-[2-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]ethoxy]phenoxy]propan-2-ol is OC(CBr)COc1ccccc1OCCOc1ncc(Br)s1.
What is the InChIKey of 1-bromo-3-[2-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]ethoxy]phenoxy]propan-2-ol?
The InChIKey is RVDADRFAWZPGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NO4S/c15-7-10(18)9-21-12-4-2-1-3-11(12)19-5-6-20-14-17-8-13(16)22-14/h1-4,8,10,18H,5-7,9H2.
What are the key properties of 1-bromo-3-[2-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]ethoxy]phenoxy]propan-2-ol?
1-bromo-3-[2-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]ethoxy]phenoxy]propan-2-ol has a molecular weight of 453.15 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-[2-[(5-bromo-1,3-thiazol-2-yl)oxy]ethoxy]phenoxy]propan-2-ol is sourced from PubChem (CID 70510785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).