2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide

C22H20N2O3S — CID 58470249

IUPAC2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide
SMILESC#CCCC(=O)CNC(=O)Cc1nc2cc(OC)c(-c3ccccc3)cc2s1
InChIInChI=1S/C22H20N2O3S/c1-3-4-10-16(25)14-23-21(26)13-22-24-18-12-19(27-2)17(11-20(18)28-22)15-8-6-5-7-9-15/h1,5-9,11-12H,4,10,13-14H2,2H3,(H,23,26)
InChIKeyQULMNRPKZQLZNK-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.61
Rot. Bonds8

About 2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide

2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide (PubChem CID 58470249) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide.

Molecular Properties

Compound Name2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide
PubChem CID58470249
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide
SMILESC#CCCC(=O)CNC(=O)Cc1nc2cc(OC)c(-c3ccccc3)cc2s1
InChIInChI=1S/C22H20N2O3S/c1-3-4-10-16(25)14-23-21(26)13-22-24-18-12-19(27-2)17(11-20(18)28-22)15-8-6-5-7-9-15/h1,5-9,11-12H,4,10,13-14H2,2H3,(H,23,26)
InChIKeyQULMNRPKZQLZNK-UHFFFAOYSA-N
XLogP3.61
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide
CID 58470614
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide
CID 88895005
N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88895122
N-(3-methoxy-2-oxopropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470073
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide
CID 143975832
N-(5-methylsulfonyl-2-oxopentyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470501
N-[(4-methoxyphenyl)methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470194
N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopropyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470668
2-(7-chloro-6-phenyl-1,3-benzothiazol-2-yl)-N-[2-(cyanomethylamino)-2-oxoethyl]acetamide
CID 58470317
2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
CID 58470343
N-(2-hydroxy-2-methylpropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470271
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 88894988

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide?
The IUPAC name of 2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide (CID 58470249) is 2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide.
What is the SMILES notation for 2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide?
The canonical SMILES for 2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide is C#CCCC(=O)CNC(=O)Cc1nc2cc(OC)c(-c3ccccc3)cc2s1.
What is the InChIKey of 2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide?
The InChIKey is QULMNRPKZQLZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-3-4-10-16(25)14-23-21(26)13-22-24-18-12-19(27-2)17(11-20(18)28-22)15-8-6-5-7-9-15/h1,5-9,11-12H,4,10,13-14H2,2H3,(H,23,26).
What are the key properties of 2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide?
2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide has a molecular weight of 392.48 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide is sourced from PubChem (CID 58470249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).