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

C21H14ClN3O4S — CID 2208872

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C21H14ClN3O4S/c22-17-11-13(5-10-16(17)21-24-18-3-1-2-4-19(18)30-21)23-20(26)12-29-15-8-6-14(7-9-15)25(27)28/h1-11H,12H2,(H,23,26)
InChIKeyJWCIRWHHNNZBPA-UHFFFAOYSA-N
MW439.88 g/mol
LogP5.54
Rot. Bonds6

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

N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 2208872) has the molecular formula C21H14ClN3O4S and a molecular weight of 439.88 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide
PubChem CID2208872
Molecular FormulaC21H14ClN3O4S
Molecular Weight439.88 g/mol
Exact Mass439.04
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C21H14ClN3O4S/c22-17-11-13(5-10-16(17)21-24-18-3-1-2-4-19(18)30-21)23-20(26)12-29-15-8-6-14(7-9-15)25(27)28/h1-11H,12H2,(H,23,26)
InChIKeyJWCIRWHHNNZBPA-UHFFFAOYSA-N
XLogP5.54
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.88
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-methylphenoxy)acetamide
CID 2210345
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1293093
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1343042
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 1362904
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide
CID 112771313
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 18279752
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide
CID 7919354
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1364299
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-chlorophenoxy)acetamide
CID 5038970
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide
CID 2756593
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide
CID 22781658
2-chloro-N-[3-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]benzamide
CID 1326900

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide (CID 2208872) is N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is JWCIRWHHNNZBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O4S/c22-17-11-13(5-10-16(17)21-24-18-3-1-2-4-19(18)30-21)23-20(26)12-29-15-8-6-14(7-9-15)25(27)28/h1-11H,12H2,(H,23,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide?
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 439.88 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 2208872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).