2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide

C21H17FN2O2S — CID 58470614

IUPAC2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide
SMILESC#CCCC(=O)CNC(=O)Cc1nc2ccc(-c3cccc(F)c3)cc2s1
InChIInChI=1S/C21H17FN2O2S/c1-2-3-7-17(25)13-23-20(26)12-21-24-18-9-8-15(11-19(18)27-21)14-5-4-6-16(22)10-14/h1,4-6,8-11H,3,7,12-13H2,(H,23,26)
InChIKeyAAEHJMPEMPHVHF-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.74
Rot. Bonds7

About 2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide

2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide (PubChem CID 58470614) has the molecular formula C21H17FN2O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide.

Molecular Properties

Compound Name2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide
PubChem CID58470614
Molecular FormulaC21H17FN2O2S
Molecular Weight380.44 g/mol
Exact Mass380.10
IUPAC Name2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide
SMILESC#CCCC(=O)CNC(=O)Cc1nc2ccc(-c3cccc(F)c3)cc2s1
InChIInChI=1S/C21H17FN2O2S/c1-2-3-7-17(25)13-23-20(26)12-21-24-18-9-8-15(11-19(18)27-21)14-5-4-6-16(22)10-14/h1,4-6,8-11H,3,7,12-13H2,(H,23,26)
InChIKeyAAEHJMPEMPHVHF-UHFFFAOYSA-N
XLogP3.74
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 88894988
N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88895122
2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide
CID 58470249
N-(5-methylsulfonyl-2-oxopentyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470501
N-(3-methoxy-2-oxopropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470073
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetamide
CID 88895114
2-[[2-[6-(3-isocyanophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
CID 58470561
N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopropyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470668
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide
CID 88895005
2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide
CID 58470188
N-(2-hydroxy-2-methylpropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470271
N-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide
CID 58470437

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide?
The IUPAC name of 2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide (CID 58470614) is 2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide.
What is the SMILES notation for 2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide?
The canonical SMILES for 2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide is C#CCCC(=O)CNC(=O)Cc1nc2ccc(-c3cccc(F)c3)cc2s1.
What is the InChIKey of 2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide?
The InChIKey is AAEHJMPEMPHVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2S/c1-2-3-7-17(25)13-23-20(26)12-21-24-18-9-8-15(11-19(18)27-21)14-5-4-6-16(22)10-14/h1,4-6,8-11H,3,7,12-13H2,(H,23,26).
What are the key properties of 2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide?
2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide has a molecular weight of 380.44 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide is sourced from PubChem (CID 58470614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).