N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(4-nitrophenoxy)acetamide

C22H16FN3O4S — CID 18283172

IUPACN-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(4-nitrophenoxy)acetamide
SMILESCc1ccc(N(C(=O)COc2ccc([N+](=O)[O-])cc2)c2nc3ccccc3s2)cc1F
InChIInChI=1S/C22H16FN3O4S/c1-14-6-7-16(12-18(14)23)25(22-24-19-4-2-3-5-20(19)31-22)21(27)13-30-17-10-8-15(9-11-17)26(28)29/h2-12H,13H2,1H3
InChIKeyJZPLUIWNVDBZST-UHFFFAOYSA-N
MW437.45 g/mol
LogP5.40
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(4-nitrophenoxy)acetamide

N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(4-nitrophenoxy)acetamide (PubChem CID 18283172) has the molecular formula C22H16FN3O4S and a molecular weight of 437.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(4-nitrophenoxy)acetamide
PubChem CID18283172
Molecular FormulaC22H16FN3O4S
Molecular Weight437.45 g/mol
Exact Mass437.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(4-nitrophenoxy)acetamide
SMILESCc1ccc(N(C(=O)COc2ccc([N+](=O)[O-])cc2)c2nc3ccccc3s2)cc1F
InChIInChI=1S/C22H16FN3O4S/c1-14-6-7-16(12-18(14)23)25(22-24-19-4-2-3-5-20(19)31-22)21(27)13-30-17-10-8-15(9-11-17)26(28)29/h2-12H,13H2,1H3
InChIKeyJZPLUIWNVDBZST-UHFFFAOYSA-N
XLogP5.40
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.45
LogP ≤ 55.40
H-Bond Donors ≤ 50
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-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(9-oxoacridin-10-yl)acetamide
CID 16583753
N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)-N-(2-methylphenyl)acetamide
CID 8582567
N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 16560119
N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 16560118
N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16600650
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2-methylpropanamide
CID 9208855
N-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-2-(2-methoxyphenoxy)acetamide
CID 2467124
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-(3-methoxyphenyl)acetamide
CID 2550239
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 78775525
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1293093
N-[(3-fluoro-4-methylphenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 41161682
N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-2-(2-methoxyphenoxy)acetamide
CID 2526399

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(4-nitrophenoxy)acetamide (CID 18283172) is N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(4-nitrophenoxy)acetamide is Cc1ccc(N(C(=O)COc2ccc([N+](=O)[O-])cc2)c2nc3ccccc3s2)cc1F.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(4-nitrophenoxy)acetamide?
The InChIKey is JZPLUIWNVDBZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4S/c1-14-6-7-16(12-18(14)23)25(22-24-19-4-2-3-5-20(19)31-22)21(27)13-30-17-10-8-15(9-11-17)26(28)29/h2-12H,13H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(4-nitrophenoxy)acetamide?
N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(4-nitrophenoxy)acetamide has a molecular weight of 437.45 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 18283172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).