(2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid

C28H31F9N4O8S2 — CID 173164782

IUPAC(2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
SMILESCCOc1ccc(C(=S)N2CC[C@@H]2C(=O)O)cc1C(F)(F)F.NO.NO.O=C(O)[C@H]1CCN1C(=S)c1ccc(OCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H11F6NO3S.C14H14F3NO3S.2H3NO/c15-13(16,17)6-24-10-2-1-7(5-8(10)14(18,19)20)11(25)21-4-3-9(21)12(22)23;1-2-21-11-4-3-8(7-9(11)14(15,16)17)12(22)18-6-5-10(18)13(19)20;2*1-2/h1-2,5,9H,3-4,6H2,(H,22,23);3-4,7,10H,2,5-6H2,1H3,(H,19,20);2*2H,1H2/t9-;10-;;/m11../s1
InChIKeyYBRYTNUVIIABRK-KHSJCTDESA-N
MW786.69 g/mol
LogP5.09
Rot. Bonds8

About (2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid

(2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid (PubChem CID 173164782) has the molecular formula C28H31F9N4O8S2 and a molecular weight of 786.69 g/mol. Its IUPAC name is (2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
PubChem CID173164782
Molecular FormulaC28H31F9N4O8S2
Molecular Weight786.69 g/mol
Exact Mass786.14
IUPAC Name(2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
SMILESCCOc1ccc(C(=S)N2CC[C@@H]2C(=O)O)cc1C(F)(F)F.NO.NO.O=C(O)[C@H]1CCN1C(=S)c1ccc(OCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H11F6NO3S.C14H14F3NO3S.2H3NO/c15-13(16,17)6-24-10-2-1-7(5-8(10)14(18,19)20)11(25)21-4-3-9(21)12(22)23;1-2-21-11-4-3-8(7-9(11)14(15,16)17)12(22)18-6-5-10(18)13(19)20;2*1-2/h1-2,5,9H,3-4,6H2,(H,22,23);3-4,7,10H,2,5-6H2,1H3,(H,19,20);2*2H,1H2/t9-;10-;;/m11../s1
InChIKeyYBRYTNUVIIABRK-KHSJCTDESA-N
XLogP5.09
TPSA192.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.69
LogP ≤ 55.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid (CID 173164782) is (2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid is CCOc1ccc(C(=S)N2CC[C@@H]2C(=O)O)cc1C(F)(F)F.NO.NO.O=C(O)[C@H]1CCN1C(=S)c1ccc(OCC(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of (2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid?
The InChIKey is YBRYTNUVIIABRK-KHSJCTDESA-N. The full InChI is InChI=1S/C14H11F6NO3S.C14H14F3NO3S.2H3NO/c15-13(16,17)6-24-10-2-1-7(5-8(10)14(18,19)20)11(25)21-4-3-9(21)12(22)23;1-2-21-11-4-3-8(7-9(11)14(15,16)17)12(22)18-6-5-10(18)13(19)20;2*1-2/h1-2,5,9H,3-4,6H2,(H,22,23);3-4,7,10H,2,5-6H2,1H3,(H,19,20);2*2H,1H2/t9-;10-;;/m11../s1.
What are the key properties of (2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid?
(2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid has a molecular weight of 786.69 g/mol, XLogP of 5.09, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 173164782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).