1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone

C14H14N2O4S — CID 104613756

IUPAC1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(OCCc2scnc2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4S/c1-9-14(21-8-15-9)5-6-20-11-3-4-13(16(18)19)12(7-11)10(2)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyKDIXSHUZDZLNOB-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.18
Rot. Bonds6

About 1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone

1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone (PubChem CID 104613756) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone
PubChem CID104613756
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(OCCc2scnc2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4S/c1-9-14(21-8-15-9)5-6-20-11-3-4-13(16(18)19)12(7-11)10(2)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyKDIXSHUZDZLNOB-UHFFFAOYSA-N
XLogP3.18
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
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-[4-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]ethanone
CID 63651606
1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone
CID 106665886
bis[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-oxoazanium
CID 66636338
5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid
CID 63283620
4-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoic acid
CID 55035243
2-chloro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide
CID 62948313
2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methoxy-5-nitrobenzoate
CID 60606283
2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde
CID 81497170
2-chloro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 62946834
5-butoxy-2-nitrobenzamide
CID 70418423
bis[2-(4-methyl-1,3-thiazol-5-yl)ethyl] butanedioate
CID 10406736
1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone
CID 104613742

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone (CID 104613756) is 1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone is CC(=O)c1cc(OCCc2scnc2C)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone?
The InChIKey is KDIXSHUZDZLNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-9-14(21-8-15-9)5-6-20-11-3-4-13(16(18)19)12(7-11)10(2)17/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone?
1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone has a molecular weight of 306.34 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).