N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide

C22H18N2O4S — CID 5072308

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C22H18N2O4S/c1-27-15-7-9-16(10-8-15)28-13-21(26)23-14-6-11-19(25)17(12-14)22-24-18-4-2-3-5-20(18)29-22/h2-12,25H,13H2,1H3,(H,23,26)
InChIKeyFOCQQJVCCSJCOS-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.70
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide (PubChem CID 5072308) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide
PubChem CID5072308
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C22H18N2O4S/c1-27-15-7-9-16(10-8-15)28-13-21(26)23-14-6-11-19(25)17(12-14)22-24-18-4-2-3-5-20(18)29-22/h2-12,25H,13H2,1H3,(H,23,26)
InChIKeyFOCQQJVCCSJCOS-UHFFFAOYSA-N
XLogP4.70
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide (CID 5072308) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide is COc1ccc(OCC(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide?
The InChIKey is FOCQQJVCCSJCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-27-15-7-9-16(10-8-15)28-13-21(26)23-14-6-11-19(25)17(12-14)22-24-18-4-2-3-5-20(18)29-22/h2-12,25H,13H2,1H3,(H,23,26).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide has a molecular weight of 406.46 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide is sourced from PubChem (CID 5072308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).