4-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one

C11H11BrN2O2S — CID 106379736

IUPAC4-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCc2cc(Br)ccc2O)cs1
InChIInChI=1S/C11H11BrN2O2S/c12-8-1-2-10(15)7(3-8)4-13-5-9-6-17-11(16)14-9/h1-3,6,13,15H,4-5H2,(H,14,16)
InChIKeyXBGIWPRKTTWWSY-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.19
Rot. Bonds4

About 4-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one

4-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379736) has the molecular formula C11H11BrN2O2S and a molecular weight of 315.19 g/mol. Its IUPAC name is 4-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106379736
Molecular FormulaC11H11BrN2O2S
Molecular Weight315.19 g/mol
Exact Mass313.97
IUPAC Name4-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCc2cc(Br)ccc2O)cs1
InChIInChI=1S/C11H11BrN2O2S/c12-8-1-2-10(15)7(3-8)4-13-5-9-6-17-11(16)14-9/h1-3,6,13,15H,4-5H2,(H,14,16)
InChIKeyXBGIWPRKTTWWSY-UHFFFAOYSA-N
XLogP2.19
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one (CID 106379736) is 4-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNCc2cc(Br)ccc2O)cs1.
What is the InChIKey of 4-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is XBGIWPRKTTWWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S/c12-8-1-2-10(15)7(3-8)4-13-5-9-6-17-11(16)14-9/h1-3,6,13,15H,4-5H2,(H,14,16).
What are the key properties of 4-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 315.19 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).