N-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

C13H8BrF3N2O2S — CID 2513495

IUPACN-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(C=O)c(Br)s1
InChIInChI=1S/C13H8BrF3N2O2S/c1-7(21)19(12-18-10(6-20)11(14)22-12)9-4-2-3-8(5-9)13(15,16)17/h2-6H,1H3
InChIKeyUJRPQQHTNJBRCK-UHFFFAOYSA-N
MW393.18 g/mol
LogP4.42
Rot. Bonds3

About N-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

N-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2513495) has the molecular formula C13H8BrF3N2O2S and a molecular weight of 393.18 g/mol. Its IUPAC name is N-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID2513495
Molecular FormulaC13H8BrF3N2O2S
Molecular Weight393.18 g/mol
Exact Mass391.94
IUPAC NameN-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(C=O)c(Br)s1
InChIInChI=1S/C13H8BrF3N2O2S/c1-7(21)19(12-18-10(6-20)11(14)22-12)9-4-2-3-8(5-9)13(15,16)17/h2-6H,1H3
InChIKeyUJRPQQHTNJBRCK-UHFFFAOYSA-N
XLogP4.42
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.18
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 2513495) is N-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(C=O)c(Br)s1.
What is the InChIKey of N-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is UJRPQQHTNJBRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2O2S/c1-7(21)19(12-18-10(6-20)11(14)22-12)9-4-2-3-8(5-9)13(15,16)17/h2-6H,1H3.
What are the key properties of N-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
N-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 393.18 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2513495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).