3-(2,4-dichlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C13H7Cl2F3N4O2S — CID 166188584

IUPAC3-(2,4-dichlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)C1CC(c2ccc(Cl)cc2Cl)=NO1
InChIInChI=1S/C13H7Cl2F3N4O2S/c14-5-1-2-6(7(15)3-5)8-4-9(24-22-8)10(23)19-12-21-20-11(25-12)13(16,17)18/h1-3,9H,4H2,(H,19,21,23)
InChIKeyNSBZNNFSPBNIIC-UHFFFAOYSA-N
MW411.19 g/mol
LogP4.00
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(2,4-dichlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 166188584) has the molecular formula C13H7Cl2F3N4O2S and a molecular weight of 411.19 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID166188584
Molecular FormulaC13H7Cl2F3N4O2S
Molecular Weight411.19 g/mol
Exact Mass409.96
IUPAC Name3-(2,4-dichlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)C1CC(c2ccc(Cl)cc2Cl)=NO1
InChIInChI=1S/C13H7Cl2F3N4O2S/c14-5-1-2-6(7(15)3-5)8-4-9(24-22-8)10(23)19-12-21-20-11(25-12)13(16,17)18/h1-3,9H,4H2,(H,19,21,23)
InChIKeyNSBZNNFSPBNIIC-UHFFFAOYSA-N
XLogP4.00
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.19
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 166188584) is 3-(2,4-dichlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1nnc(C(F)(F)F)s1)C1CC(c2ccc(Cl)cc2Cl)=NO1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is NSBZNNFSPBNIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F3N4O2S/c14-5-1-2-6(7(15)3-5)8-4-9(24-22-8)10(23)19-12-21-20-11(25-12)13(16,17)18/h1-3,9H,4H2,(H,19,21,23).
What are the key properties of 3-(2,4-dichlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(2,4-dichlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 411.19 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 166188584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).