2-[2-(2-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate

C12H12FN3O3S — CID 18440849

IUPAC2-[2-(2-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(Nc2ccccc2F)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C12H12FN3O3S/c1-8-11(6-7-19-16(17)18)20-12(14-8)15-10-5-3-2-4-9(10)13/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyWHZKYHNSPOIOGA-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.09
Rot. Bonds6

About 2-[2-(2-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate

2-[2-(2-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (PubChem CID 18440849) has the molecular formula C12H12FN3O3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[2-(2-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[2-(2-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
PubChem CID18440849
Molecular FormulaC12H12FN3O3S
Molecular Weight297.31 g/mol
Exact Mass297.06
IUPAC Name2-[2-(2-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(Nc2ccccc2F)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C12H12FN3O3S/c1-8-11(6-7-19-16(17)18)20-12(14-8)15-10-5-3-2-4-9(10)13/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyWHZKYHNSPOIOGA-UHFFFAOYSA-N
XLogP3.09
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.09
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

2-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate
CID 11492854
2-[4-methyl-2-[[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]amino]-1,3-thiazol-5-yl]ethyl nitrate
CID 11710832
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22527683
2-[4-methyl-2-(1-thiophen-2-ylethyl)-1,3-thiazol-5-yl]ethyl nitrate
CID 11695100
2-[4-methyl-2-(2-propylpentanoylamino)-1,3-thiazol-5-yl]ethyl nitrate
CID 86080473
3-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]propanoic acid
CID 82162004
ethane;2-[4-methyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-1,3-thiazol-5-yl]ethyl nitrate
CID 143129458
3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161959
2-[2-(2-fluoroanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 3145375
2-[2-(2,3-diethylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
CID 90929242
3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid
CID 94777043
2-[2-(2-fluoroanilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetate
CID 7318710

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The IUPAC name of 2-[2-(2-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (CID 18440849) is 2-[2-(2-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.
What is the SMILES notation for 2-[2-(2-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The canonical SMILES for 2-[2-(2-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is Cc1nc(Nc2ccccc2F)sc1CCO[N+](=O)[O-].
What is the InChIKey of 2-[2-(2-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The InChIKey is WHZKYHNSPOIOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3S/c1-8-11(6-7-19-16(17)18)20-12(14-8)15-10-5-3-2-4-9(10)13/h2-5H,6-7H2,1H3,(H,14,15).
What are the key properties of 2-[2-(2-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
2-[2-(2-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate has a molecular weight of 297.31 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is sourced from PubChem (CID 18440849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).