3,4,5-trifluoro-N-(4-methyl-5-oxo-1,3,4-thiadiazol-2-yl)benzamide

C10H6F3N3O2S — CID 99800813

IUPAC3,4,5-trifluoro-N-(4-methyl-5-oxo-1,3,4-thiadiazol-2-yl)benzamide
SMILESCn1nc(NC(=O)c2cc(F)c(F)c(F)c2)sc1=O
InChIInChI=1S/C10H6F3N3O2S/c1-16-10(18)19-9(15-16)14-8(17)4-2-5(11)7(13)6(12)3-4/h2-3H,1H3,(H,14,15,17)
InChIKeyUYZYXCMRPBUZMK-UHFFFAOYSA-N
MW289.24 g/mol
LogP1.51
Rot. Bonds2

About 3,4,5-trifluoro-N-(4-methyl-5-oxo-1,3,4-thiadiazol-2-yl)benzamide

3,4,5-trifluoro-N-(4-methyl-5-oxo-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 99800813) has the molecular formula C10H6F3N3O2S and a molecular weight of 289.24 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-(4-methyl-5-oxo-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3,4,5-trifluoro-N-(4-methyl-5-oxo-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID99800813
Molecular FormulaC10H6F3N3O2S
Molecular Weight289.24 g/mol
Exact Mass289.01
IUPAC Name3,4,5-trifluoro-N-(4-methyl-5-oxo-1,3,4-thiadiazol-2-yl)benzamide
SMILESCn1nc(NC(=O)c2cc(F)c(F)c(F)c2)sc1=O
InChIInChI=1S/C10H6F3N3O2S/c1-16-10(18)19-9(15-16)14-8(17)4-2-5(11)7(13)6(12)3-4/h2-3H,1H3,(H,14,15,17)
InChIKeyUYZYXCMRPBUZMK-UHFFFAOYSA-N
XLogP1.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-(4-methyl-5-oxo-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3,4,5-trifluoro-N-(4-methyl-5-oxo-1,3,4-thiadiazol-2-yl)benzamide (CID 99800813) is 3,4,5-trifluoro-N-(4-methyl-5-oxo-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3,4,5-trifluoro-N-(4-methyl-5-oxo-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3,4,5-trifluoro-N-(4-methyl-5-oxo-1,3,4-thiadiazol-2-yl)benzamide is Cn1nc(NC(=O)c2cc(F)c(F)c(F)c2)sc1=O.
What is the InChIKey of 3,4,5-trifluoro-N-(4-methyl-5-oxo-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is UYZYXCMRPBUZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O2S/c1-16-10(18)19-9(15-16)14-8(17)4-2-5(11)7(13)6(12)3-4/h2-3H,1H3,(H,14,15,17).
What are the key properties of 3,4,5-trifluoro-N-(4-methyl-5-oxo-1,3,4-thiadiazol-2-yl)benzamide?
3,4,5-trifluoro-N-(4-methyl-5-oxo-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 289.24 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-(4-methyl-5-oxo-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 99800813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).