[1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] pyridine-3-carboxylate

C13H10F3N5O3S — CID 70633658

IUPAC[1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] pyridine-3-carboxylate
SMILESCN1CC(OC(=O)c2cccnc2)N(c2nnc(C(F)(F)F)s2)C1=O
InChIInChI=1S/C13H10F3N5O3S/c1-20-6-8(24-9(22)7-3-2-4-17-5-7)21(12(20)23)11-19-18-10(25-11)13(14,15)16/h2-5,8H,6H2,1H3
InChIKeyXDZFGJASXQXPEU-UHFFFAOYSA-N
MW373.32 g/mol
LogP2.01
Rot. Bonds3

About [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] pyridine-3-carboxylate

[1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] pyridine-3-carboxylate (PubChem CID 70633658) has the molecular formula C13H10F3N5O3S and a molecular weight of 373.32 g/mol. Its IUPAC name is [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] pyridine-3-carboxylate
PubChem CID70633658
Molecular FormulaC13H10F3N5O3S
Molecular Weight373.32 g/mol
Exact Mass373.05
IUPAC Name[1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] pyridine-3-carboxylate
SMILESCN1CC(OC(=O)c2cccnc2)N(c2nnc(C(F)(F)F)s2)C1=O
InChIInChI=1S/C13H10F3N5O3S/c1-20-6-8(24-9(22)7-3-2-4-17-5-7)21(12(20)23)11-19-18-10(25-11)13(14,15)16/h2-5,8H,6H2,1H3
InChIKeyXDZFGJASXQXPEU-UHFFFAOYSA-N
XLogP2.01
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] pyridine-3-carboxylate?
The IUPAC name of [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] pyridine-3-carboxylate (CID 70633658) is [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] pyridine-3-carboxylate is CN1CC(OC(=O)c2cccnc2)N(c2nnc(C(F)(F)F)s2)C1=O.
What is the InChIKey of [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] pyridine-3-carboxylate?
The InChIKey is XDZFGJASXQXPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O3S/c1-20-6-8(24-9(22)7-3-2-4-17-5-7)21(12(20)23)11-19-18-10(25-11)13(14,15)16/h2-5,8H,6H2,1H3.
What are the key properties of [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] pyridine-3-carboxylate?
[1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] pyridine-3-carboxylate has a molecular weight of 373.32 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] pyridine-3-carboxylate is sourced from PubChem (CID 70633658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).