N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(3-methylphenoxy)acetamide

C23H20N2O3S — CID 2223465

IUPACN-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(3-methylphenoxy)acetamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1cccc(C)c1
InChIInChI=1S/C23H20N2O3S/c1-15-6-5-7-17(12-15)28-14-22(26)24-19-13-16(10-11-20(19)27-2)23-25-18-8-3-4-9-21(18)29-23/h3-13H,14H2,1-2H3,(H,24,26)
InChIKeyFUVVLAFWQWMMDK-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.30
Rot. Bonds6

About N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(3-methylphenoxy)acetamide

N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(3-methylphenoxy)acetamide (PubChem CID 2223465) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(3-methylphenoxy)acetamide
PubChem CID2223465
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(3-methylphenoxy)acetamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1cccc(C)c1
InChIInChI=1S/C23H20N2O3S/c1-15-6-5-7-17(12-15)28-14-22(26)24-19-13-16(10-11-20(19)27-2)23-25-18-8-3-4-9-21(18)29-23/h3-13H,14H2,1-2H3,(H,24,26)
InChIKeyFUVVLAFWQWMMDK-UHFFFAOYSA-N
XLogP5.30
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(3-methylphenoxy)acetamide (CID 2223465) is N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(3-methylphenoxy)acetamide is COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1cccc(C)c1.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(3-methylphenoxy)acetamide?
The InChIKey is FUVVLAFWQWMMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-15-6-5-7-17(12-15)28-14-22(26)24-19-13-16(10-11-20(19)27-2)23-25-18-8-3-4-9-21(18)29-23/h3-13H,14H2,1-2H3,(H,24,26).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(3-methylphenoxy)acetamide?
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 404.49 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 2223465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).