1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone

C12H11ClN2O2S — CID 168580226

IUPAC1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cccc(NCc2cnc(Cl)s2)c1O
InChIInChI=1S/C12H11ClN2O2S/c1-7(16)9-3-2-4-10(11(9)17)14-5-8-6-15-12(13)18-8/h2-4,6,14,17H,5H2,1H3
InChIKeyIAAGOOGMMOPBMI-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.32
Rot. Bonds4

About 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone

1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone (PubChem CID 168580226) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone
PubChem CID168580226
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cccc(NCc2cnc(Cl)s2)c1O
InChIInChI=1S/C12H11ClN2O2S/c1-7(16)9-3-2-4-10(11(9)17)14-5-8-6-15-12(13)18-8/h2-4,6,14,17H,5H2,1H3
InChIKeyIAAGOOGMMOPBMI-UHFFFAOYSA-N
XLogP3.32
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone
CID 168580633
2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579944
1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone
CID 168582868
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone
CID 168580944
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-propylbenzamide
CID 168579862
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate
CID 168581543
1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone
CID 168582594
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide
CID 168580254
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-cyclopropylbenzamide
CID 168579845
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol
CID 168580519
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzene-1,4-diol
CID 168582764
N-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]cyclopentanecarboxamide
CID 168584196

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone (CID 168580226) is 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone is CC(=O)c1cccc(NCc2cnc(Cl)s2)c1O.
What is the InChIKey of 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone?
The InChIKey is IAAGOOGMMOPBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-7(16)9-3-2-4-10(11(9)17)14-5-8-6-15-12(13)18-8/h2-4,6,14,17H,5H2,1H3.
What are the key properties of 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone?
1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone has a molecular weight of 282.75 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 168580226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).