4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

C17H17F3N5O4S- — CID 154299614

IUPAC4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OCC(C)(c2nnc(-c3ccc(C(N)=NO)c(C(F)(F)F)c3)s2)N1C(=O)[O-]
InChIInChI=1S/C17H18F3N5O4S/c1-15(2)25(14(26)27)16(3,7-29-15)13-23-22-12(30-13)8-4-5-9(11(21)24-28)10(6-8)17(18,19)20/h4-6,28H,7H2,1-3H3,(H2,21,24)(H,26,27)/p-1
InChIKeyXBZFKHKLNRAUTM-UHFFFAOYSA-M
MW444.42 g/mol
LogP1.95
Rot. Bonds3

About 4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 154299614) has the molecular formula C17H17F3N5O4S- and a molecular weight of 444.42 g/mol. Its IUPAC name is 4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID154299614
Molecular FormulaC17H17F3N5O4S-
Molecular Weight444.42 g/mol
Exact Mass444.10
IUPAC Name4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OCC(C)(c2nnc(-c3ccc(C(N)=NO)c(C(F)(F)F)c3)s2)N1C(=O)[O-]
InChIInChI=1S/C17H18F3N5O4S/c1-15(2)25(14(26)27)16(3,7-29-15)13-23-22-12(30-13)8-4-5-9(11(21)24-28)10(6-8)17(18,19)20/h4-6,28H,7H2,1-3H3,(H2,21,24)(H,26,27)/p-1
InChIKeyXBZFKHKLNRAUTM-UHFFFAOYSA-M
XLogP1.95
TPSA136.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of 4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (CID 154299614) is 4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for 4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for 4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is CC1(C)OCC(C)(c2nnc(-c3ccc(C(N)=NO)c(C(F)(F)F)c3)s2)N1C(=O)[O-].
What is the InChIKey of 4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is XBZFKHKLNRAUTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18F3N5O4S/c1-15(2)25(14(26)27)16(3,7-29-15)13-23-22-12(30-13)8-4-5-9(11(21)24-28)10(6-8)17(18,19)20/h4-6,28H,7H2,1-3H3,(H2,21,24)(H,26,27)/p-1.
What are the key properties of 4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 444.42 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 154299614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).