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

C21H15N3O5S — CID 1363698

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H15N3O5S/c25-17-10-9-13(11-14(17)21-23-15-5-1-4-8-19(15)30-21)22-20(26)12-29-18-7-3-2-6-16(18)24(27)28/h1-11,25H,12H2,(H,22,26)
InChIKeyHCOCVZUZJKUXLE-UHFFFAOYSA-N
MW421.43 g/mol
LogP4.59
Rot. Bonds6

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

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(2-nitrophenoxy)acetamide (PubChem CID 1363698) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(2-nitrophenoxy)acetamide
PubChem CID1363698
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H15N3O5S/c25-17-10-9-13(11-14(17)21-23-15-5-1-4-8-19(15)30-21)22-20(26)12-29-18-7-3-2-6-16(18)24(27)28/h1-11,25H,12H2,(H,22,26)
InChIKeyHCOCVZUZJKUXLE-UHFFFAOYSA-N
XLogP4.59
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(2-nitrophenoxy)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methylphenoxy)acetamide
CID 1364257
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 1364295
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-phenoxyacetamide
CID 1366812
N-(2-methyl-1,3-benzothiazol-6-yl)-2-(2-nitrophenoxy)acetamide
CID 2109063
N-(3-(6-ethoxybenzo[d]thiazol-2-yl)-4-hydroxyphenyl)acetamide
CID 2147563
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(3-methylphenoxy)acetamide
CID 2223465
N-(3-benzothiazol-2-ylphenyl)-2-(2-nitrophenoxy)acetamide
CID 3603923
N-(3-(benzo[d]thiazol-2-yl)-4-hydroxyphenyl)-5,6-dihydro-1,4-dioxine-2-carboxamide
CID 4155209
N-[(3Z)-3-(3H-1,3-benzothiazol-2-ylidene)-4-oxidanylidene-cyclohexa-1,5-dien-1-yl]-4-oxidanylidene-chromene-2-carboxamide
CID 5087562
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(4-methylphenoxy)acetamide
CID 15991523

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(2-nitrophenoxy)acetamide (CID 1363698) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(2-nitrophenoxy)acetamide is O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is HCOCVZUZJKUXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5S/c25-17-10-9-13(11-14(17)21-23-15-5-1-4-8-19(15)30-21)22-20(26)12-29-18-7-3-2-6-16(18)24(27)28/h1-11,25H,12H2,(H,22,26).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(2-nitrophenoxy)acetamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 421.43 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 1363698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).