2-[[2-(Trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]ethyl nitrate

C7H6F3N3O4S — CID 20060278

IUPAC2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]ethyl nitrate
SMILESC1=C(N=C(S1)C(F)(F)F)C(=O)NCCO[N+](=O)[O-]
InChIInChI=1S/C7H6F3N3O4S/c8-7(9,10)6-12-4(3-18-6)5(14)11-1-2-17-13(15)16/h3H,1-2H2,(H,11,14)
InChIKeyFBAPSIYJPKHFSF-UHFFFAOYSA-N
MW285.20 g/mol
LogP1.80
Rot. Bonds4

About 2-[[2-(Trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]ethyl nitrate

2-[[2-(Trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]ethyl nitrate (PubChem CID 20060278) has the molecular formula C7H6F3N3O4S and a molecular weight of 285.20 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]ethyl nitrate.

Molecular Properties

Compound Name2-[[2-(Trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]ethyl nitrate
PubChem CID20060278
Molecular FormulaC7H6F3N3O4S
Molecular Weight285.20 g/mol
Exact Mass285.00
IUPAC Name2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]ethyl nitrate
SMILESC1=C(N=C(S1)C(F)(F)F)C(=O)NCCO[N+](=O)[O-]
InChIInChI=1S/C7H6F3N3O4S/c8-7(9,10)6-12-4(3-18-6)5(14)11-1-2-17-13(15)16/h3H,1-2H2,(H,11,14)
InChIKeyFBAPSIYJPKHFSF-UHFFFAOYSA-N
XLogP1.80
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity322

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

FK 336
CID 129402
N-(2-hydroxyethyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 23053866
N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 63038078
N-ethyl-2-fluoro-1,3-thiazole-4-carboxamide
CID 67765171
2-fluoro-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 118603833
N-(2-methylpropyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 121261436
N-ethyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 121264029
2-fluoro-N-propyl-1,3-thiazole-4-carboxamide
CID 129027201
4-N-(2,2,2-trifluoroethyl)-1,3-thiazole-2,4-dicarboxamide
CID 149635602
N-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 166749424
2-(difluoromethyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 168834287
N-butyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 174723120

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(Trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]ethyl nitrate?
The IUPAC name of 2-[[2-(Trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]ethyl nitrate (CID 20060278) is 2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]ethyl nitrate.
What is the SMILES notation for 2-[[2-(Trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]ethyl nitrate?
The canonical SMILES for 2-[[2-(Trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]ethyl nitrate is C1=C(N=C(S1)C(F)(F)F)C(=O)NCCO[N+](=O)[O-].
What is the InChIKey of 2-[[2-(Trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]ethyl nitrate?
The InChIKey is FBAPSIYJPKHFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O4S/c8-7(9,10)6-12-4(3-18-6)5(14)11-1-2-17-13(15)16/h3H,1-2H2,(H,11,14).
What are the key properties of 2-[[2-(Trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]ethyl nitrate?
2-[[2-(Trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]ethyl nitrate has a molecular weight of 285.20 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(Trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]ethyl nitrate is sourced from PubChem (CID 20060278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).