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

C18H16ClFN2O2S — CID 17244934

IUPAC4-chloro-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide
SMILESO=C(CCCCl)Nc1nc2ccc(OCc3ccc(F)cc3)cc2s1
InChIInChI=1S/C18H16ClFN2O2S/c19-9-1-2-17(23)22-18-21-15-8-7-14(10-16(15)25-18)24-11-12-3-5-13(20)6-4-12/h3-8,10H,1-2,9,11H2,(H,21,22,23)
InChIKeyBGPVEIVJLZEYAQ-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.97
Rot. Bonds7

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

4-chloro-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide (PubChem CID 17244934) has the molecular formula C18H16ClFN2O2S and a molecular weight of 378.86 g/mol. Its IUPAC name is 4-chloro-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide
PubChem CID17244934
Molecular FormulaC18H16ClFN2O2S
Molecular Weight378.86 g/mol
Exact Mass378.06
IUPAC Name4-chloro-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide
SMILESO=C(CCCCl)Nc1nc2ccc(OCc3ccc(F)cc3)cc2s1
InChIInChI=1S/C18H16ClFN2O2S/c19-9-1-2-17(23)22-18-21-15-8-7-14(10-16(15)25-18)24-11-12-3-5-13(20)6-4-12/h3-8,10H,1-2,9,11H2,(H,21,22,23)
InChIKeyBGPVEIVJLZEYAQ-UHFFFAOYSA-N
XLogP4.97
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.97
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

4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 17244938
(2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide
CID 28662332
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7544287
2-(4-fluorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 16547554
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 107907240
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 2109067
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenoxy)butanamide
CID 108761864
6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine
CID 17244955
[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate
CID 122625133
4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of 4-chloro-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide (CID 17244934) is 4-chloro-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for 4-chloro-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for 4-chloro-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide is O=C(CCCCl)Nc1nc2ccc(OCc3ccc(F)cc3)cc2s1.
What is the InChIKey of 4-chloro-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is BGPVEIVJLZEYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O2S/c19-9-1-2-17(23)22-18-21-15-8-7-14(10-16(15)25-18)24-11-12-3-5-13(20)6-4-12/h3-8,10H,1-2,9,11H2,(H,21,22,23).
What are the key properties of 4-chloro-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide?
4-chloro-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 378.86 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 17244934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).