1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol

C12H12N2O4S — CID 116541977

IUPAC1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])ccc1OCc1cscn1
InChIInChI=1S/C12H12N2O4S/c1-8(15)11-4-10(14(16)17)2-3-12(11)18-5-9-6-19-7-13-9/h2-4,6-8,15H,5H2,1H3
InChIKeyZLJPQIHAKWLYFZ-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.68
Rot. Bonds5

About 1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol

1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol (PubChem CID 116541977) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol.

Molecular Properties

Compound Name1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol
PubChem CID116541977
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])ccc1OCc1cscn1
InChIInChI=1S/C12H12N2O4S/c1-8(15)11-4-10(14(16)17)2-3-12(11)18-5-9-6-19-7-13-9/h2-4,6-8,15H,5H2,1H3
InChIKeyZLJPQIHAKWLYFZ-UHFFFAOYSA-N
XLogP2.68
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
(1R)-1-[2-[(6-methyl-2-pyridinyl)methoxy]-5-nitrophenyl]ethanol
CID 104890158
1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol
CID 116541942
N-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine
CID 60890172
(1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol
CID 104890213
(1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol
CID 104890302
(1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol
CID 104890274
(1S)-1-[2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol
CID 78931487
(1R)-1-[2-(2-fluoroethoxy)-5-nitrophenyl]ethanol
CID 104890135
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
(1S)-1-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-5-nitrophenyl]ethanol
CID 104890472

Frequently Asked Questions

What is the IUPAC name of 1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol?
The IUPAC name of 1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol (CID 116541977) is 1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol.
What is the SMILES notation for 1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol?
The canonical SMILES for 1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol is CC(O)c1cc([N+](=O)[O-])ccc1OCc1cscn1.
What is the InChIKey of 1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol?
The InChIKey is ZLJPQIHAKWLYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-8(15)11-4-10(14(16)17)2-3-12(11)18-5-9-6-19-7-13-9/h2-4,6-8,15H,5H2,1H3.
What are the key properties of 1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol?
1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol has a molecular weight of 280.31 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol is sourced from PubChem (CID 116541977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).