(2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide

C18H16BrFN2O2S — CID 28662332

IUPAC(2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide
SMILESCC[C@H](Br)C(=O)Nc1nc2ccc(OCc3ccc(F)cc3)cc2s1
InChIInChI=1S/C18H16BrFN2O2S/c1-2-14(19)17(23)22-18-21-15-8-7-13(9-16(15)25-18)24-10-11-3-5-12(20)6-4-11/h3-9,14H,2,10H2,1H3,(H,21,22,23)/t14-/m0/s1
InChIKeyJYKIOUVGVGVTOG-AWEZNQCLSA-N
MW423.31 g/mol
LogP5.13
Rot. Bonds6

About (2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide

(2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide (PubChem CID 28662332) has the molecular formula C18H16BrFN2O2S and a molecular weight of 423.31 g/mol. Its IUPAC name is (2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide
PubChem CID28662332
Molecular FormulaC18H16BrFN2O2S
Molecular Weight423.31 g/mol
Exact Mass422.01
IUPAC Name(2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide
SMILESCC[C@H](Br)C(=O)Nc1nc2ccc(OCc3ccc(F)cc3)cc2s1
InChIInChI=1S/C18H16BrFN2O2S/c1-2-14(19)17(23)22-18-21-15-8-7-13(9-16(15)25-18)24-10-11-3-5-12(20)6-4-11/h3-9,14H,2,10H2,1H3,(H,21,22,23)/t14-/m0/s1
InChIKeyJYKIOUVGVGVTOG-AWEZNQCLSA-N
XLogP5.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.31
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide
CID 28662840
(2R)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide
CID 28662837
4-chloro-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide
CID 17244934
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 17244734
(2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide
CID 28662843
2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 17244664
(2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide
CID 28662479
ethyl 2-[[(2S)-2-bromobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 28662348
2-(4-fluorophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 18853993
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methoxy]-2-oxopyridine-3-carboxamide
CID 18560954

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of (2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide (CID 28662332) is (2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for (2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for (2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide is CC[C@H](Br)C(=O)Nc1nc2ccc(OCc3ccc(F)cc3)cc2s1.
What is the InChIKey of (2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is JYKIOUVGVGVTOG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16BrFN2O2S/c1-2-14(19)17(23)22-18-21-15-8-7-13(9-16(15)25-18)24-10-11-3-5-12(20)6-4-11/h3-9,14H,2,10H2,1H3,(H,21,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide?
(2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 423.31 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 28662332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).