N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-bromo-2-fluorobenzamide

C18H12BrFN2O2S — CID 3506104

IUPACN-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-bromo-2-fluorobenzamide
SMILESCC(=O)c1sc(NC(=O)c2ccc(Br)cc2F)nc1-c1ccccc1
InChIInChI=1S/C18H12BrFN2O2S/c1-10(23)16-15(11-5-3-2-4-6-11)21-18(25-16)22-17(24)13-8-7-12(19)9-14(13)20/h2-9H,1H3,(H,21,22,24)
InChIKeyBWEOLLBOLNNZTA-UHFFFAOYSA-N
MW419.28 g/mol
LogP5.17
Rot. Bonds4

About N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-bromo-2-fluorobenzamide

N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-bromo-2-fluorobenzamide (PubChem CID 3506104) has the molecular formula C18H12BrFN2O2S and a molecular weight of 419.28 g/mol. Its IUPAC name is N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-bromo-2-fluorobenzamide.

Molecular Properties

Compound NameN-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-bromo-2-fluorobenzamide
PubChem CID3506104
Molecular FormulaC18H12BrFN2O2S
Molecular Weight419.28 g/mol
Exact Mass417.98
IUPAC NameN-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-bromo-2-fluorobenzamide
SMILESCC(=O)c1sc(NC(=O)c2ccc(Br)cc2F)nc1-c1ccccc1
InChIInChI=1S/C18H12BrFN2O2S/c1-10(23)16-15(11-5-3-2-4-6-11)21-18(25-16)22-17(24)13-8-7-12(19)9-14(13)20/h2-9H,1H3,(H,21,22,24)
InChIKeyBWEOLLBOLNNZTA-UHFFFAOYSA-N
XLogP5.17
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.28
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-bromo-2-fluorobenzamide?
The IUPAC name of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-bromo-2-fluorobenzamide (CID 3506104) is N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-bromo-2-fluorobenzamide.
What is the SMILES notation for N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-bromo-2-fluorobenzamide?
The canonical SMILES for N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-bromo-2-fluorobenzamide is CC(=O)c1sc(NC(=O)c2ccc(Br)cc2F)nc1-c1ccccc1.
What is the InChIKey of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-bromo-2-fluorobenzamide?
The InChIKey is BWEOLLBOLNNZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN2O2S/c1-10(23)16-15(11-5-3-2-4-6-11)21-18(25-16)22-17(24)13-8-7-12(19)9-14(13)20/h2-9H,1H3,(H,21,22,24).
What are the key properties of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-bromo-2-fluorobenzamide?
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-bromo-2-fluorobenzamide has a molecular weight of 419.28 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-bromo-2-fluorobenzamide is sourced from PubChem (CID 3506104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).