N-(4-bromo-2-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide

C17H14BrFN2O2S2 — CID 1271179

IUPACN-(4-bromo-2-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)Nc3ccc(Br)cc3F)sc2c1
InChIInChI=1S/C17H14BrFN2O2S2/c1-2-23-11-4-6-14-15(8-11)25-17(21-14)24-9-16(22)20-13-5-3-10(18)7-12(13)19/h3-8H,2,9H2,1H3,(H,20,22)
InChIKeyWKAALPDEGQBWAW-UHFFFAOYSA-N
MW441.35 g/mol
LogP5.33
Rot. Bonds6

About N-(4-bromo-2-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide

N-(4-bromo-2-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 1271179) has the molecular formula C17H14BrFN2O2S2 and a molecular weight of 441.35 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
PubChem CID1271179
Molecular FormulaC17H14BrFN2O2S2
Molecular Weight441.35 g/mol
Exact Mass439.97
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)Nc3ccc(Br)cc3F)sc2c1
InChIInChI=1S/C17H14BrFN2O2S2/c1-2-23-11-4-6-14-15(8-11)25-17(21-14)24-9-16(22)20-13-5-3-10(18)7-12(13)19/h3-8H,2,9H2,1H3,(H,20,22)
InChIKeyWKAALPDEGQBWAW-UHFFFAOYSA-N
XLogP5.33
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.35
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 1271179) is N-(4-bromo-2-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide is CCOc1ccc2nc(SCC(=O)Nc3ccc(Br)cc3F)sc2c1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The InChIKey is WKAALPDEGQBWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O2S2/c1-2-23-11-4-6-14-15(8-11)25-17(21-14)24-9-16(22)20-13-5-3-10(18)7-12(13)19/h3-8H,2,9H2,1H3,(H,20,22).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 441.35 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 1271179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).