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

C17H18F3N5O4S — CID 136594282

IUPAC4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid
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)
InChIKeyXBZFKHKLNRAUTM-UHFFFAOYSA-N
MW445.42 g/mol
LogP3.28
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-carboxylic acid

4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 136594282) has the molecular formula C17H18F3N5O4S and a molecular weight of 445.42 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-carboxylic acid.

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-carboxylic acid
PubChem CID136594282
Molecular FormulaC17H18F3N5O4S
Molecular Weight445.42 g/mol
Exact Mass445.10
IUPAC Name4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid
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)
InChIKeyXBZFKHKLNRAUTM-UHFFFAOYSA-N
XLogP3.28
TPSA134.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

4-[5-[4-Cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid
CID 69189958
Tert-butyl 4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 71085029
4-[5-[4-[(Z)-N'-hydroxycarbamimidoyl]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid
CID 136337731
tert-butyl (4R)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 143728100
tert-butyl (4S)-4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 143728130
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

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-carboxylic acid?
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-carboxylic acid (CID 136594282) is 4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid.
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-carboxylic acid?
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-carboxylic acid 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-carboxylic acid?
The InChIKey is XBZFKHKLNRAUTM-UHFFFAOYSA-N. 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).
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-carboxylic acid?
4-[5-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 445.42 g/mol, XLogP of 3.28, 3 rotatable bonds, 3 hydrogen bond donors, and 7 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-carboxylic acid is sourced from PubChem (CID 136594282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).