2-[(2-amino-1,3-thiazol-5-yl)methyl-[(5-bromo-2-fluorophenyl)methyl]amino]ethanol

C13H15BrFN3OS — CID 120903068

IUPAC2-[(2-amino-1,3-thiazol-5-yl)methyl-[(5-bromo-2-fluorophenyl)methyl]amino]ethanol
SMILESNc1ncc(CN(CCO)Cc2cc(Br)ccc2F)s1
InChIInChI=1S/C13H15BrFN3OS/c14-10-1-2-12(15)9(5-10)7-18(3-4-19)8-11-6-17-13(16)20-11/h1-2,5-6,19H,3-4,7-8H2,(H2,16,17)
InChIKeyGMNZNPMAJXXJNO-UHFFFAOYSA-N
MW360.25 g/mol
LogP2.62
Rot. Bonds6

About 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(5-bromo-2-fluorophenyl)methyl]amino]ethanol

2-[(2-amino-1,3-thiazol-5-yl)methyl-[(5-bromo-2-fluorophenyl)methyl]amino]ethanol (PubChem CID 120903068) has the molecular formula C13H15BrFN3OS and a molecular weight of 360.25 g/mol. Its IUPAC name is 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(5-bromo-2-fluorophenyl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[(2-amino-1,3-thiazol-5-yl)methyl-[(5-bromo-2-fluorophenyl)methyl]amino]ethanol
PubChem CID120903068
Molecular FormulaC13H15BrFN3OS
Molecular Weight360.25 g/mol
Exact Mass359.01
IUPAC Name2-[(2-amino-1,3-thiazol-5-yl)methyl-[(5-bromo-2-fluorophenyl)methyl]amino]ethanol
SMILESNc1ncc(CN(CCO)Cc2cc(Br)ccc2F)s1
InChIInChI=1S/C13H15BrFN3OS/c14-10-1-2-12(15)9(5-10)7-18(3-4-19)8-11-6-17-13(16)20-11/h1-2,5-6,19H,3-4,7-8H2,(H2,16,17)
InChIKeyGMNZNPMAJXXJNO-UHFFFAOYSA-N
XLogP2.62
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(5-bromo-2-fluorophenyl)methyl]amino]ethanol?
The IUPAC name of 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(5-bromo-2-fluorophenyl)methyl]amino]ethanol (CID 120903068) is 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(5-bromo-2-fluorophenyl)methyl]amino]ethanol.
What is the SMILES notation for 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(5-bromo-2-fluorophenyl)methyl]amino]ethanol?
The canonical SMILES for 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(5-bromo-2-fluorophenyl)methyl]amino]ethanol is Nc1ncc(CN(CCO)Cc2cc(Br)ccc2F)s1.
What is the InChIKey of 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(5-bromo-2-fluorophenyl)methyl]amino]ethanol?
The InChIKey is GMNZNPMAJXXJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3OS/c14-10-1-2-12(15)9(5-10)7-18(3-4-19)8-11-6-17-13(16)20-11/h1-2,5-6,19H,3-4,7-8H2,(H2,16,17).
What are the key properties of 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(5-bromo-2-fluorophenyl)methyl]amino]ethanol?
2-[(2-amino-1,3-thiazol-5-yl)methyl-[(5-bromo-2-fluorophenyl)methyl]amino]ethanol has a molecular weight of 360.25 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(5-bromo-2-fluorophenyl)methyl]amino]ethanol is sourced from PubChem (CID 120903068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).