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

C21H15ClN2O3S — CID 1364295

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H15ClN2O3S/c22-13-5-8-15(9-6-13)27-12-20(26)23-14-7-10-18(25)16(11-14)21-24-17-3-1-2-4-19(17)28-21/h1-11,25H,12H2,(H,23,26)
InChIKeyFAPKPPCHRGKKIU-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.34
Rot. Bonds5

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

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide (PubChem CID 1364295) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
PubChem CID1364295
Molecular FormulaC21H15ClN2O3S
Molecular Weight410.88 g/mol
Exact Mass410.05
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H15ClN2O3S/c22-13-5-8-15(9-6-13)27-12-20(26)23-14-7-10-18(25)16(11-14)21-24-17-3-1-2-4-19(17)28-21/h1-11,25H,12H2,(H,23,26)
InChIKeyFAPKPPCHRGKKIU-UHFFFAOYSA-N
XLogP5.34
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1,3-Benzothiazol-2-ylmethoxy)-3-methylphenyl]-3-(3,4-dichlorophenyl)urea
CID 155532784
1-[4-(1,3-Benzothiazol-2-ylmethoxy)-3-methylphenyl]-3-(3,5-dichlorophenyl)urea
CID 155558153
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-phenoxyacetamide
CID 1133003
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 1348850
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide
CID 5072308
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(2-fluorophenoxy)acetamide
CID 16015830
1-[4-(1,3-Benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea
CID 980457
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(2-chlorophenoxy)acetamide
CID 1358809
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 1362904
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methylphenoxy)acetamide
CID 1364257
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-phenoxyacetamide
CID 1366812
2-(4-chloro-3-methylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 1552188

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide (CID 1364295) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide is O=C(COc1ccc(Cl)cc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide?
The InChIKey is FAPKPPCHRGKKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c22-13-5-8-15(9-6-13)27-12-20(26)23-14-7-10-18(25)16(11-14)21-24-17-3-1-2-4-19(17)28-21/h1-11,25H,12H2,(H,23,26).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 410.88 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 1364295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).