N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide

C22H16N4O4S — CID 112768614

IUPACN-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H16N4O4S/c27-20(13-23-21(28)15-4-3-5-17(12-15)26(29)30)24-16-10-8-14(9-11-16)22-25-18-6-1-2-7-19(18)31-22/h1-12H,13H2,(H,23,28)(H,24,27)
InChIKeyHJWVPRCXMWDOHE-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.24
Rot. Bonds6

About N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 112768614) has the molecular formula C22H16N4O4S and a molecular weight of 432.46 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID112768614
Molecular FormulaC22H16N4O4S
Molecular Weight432.46 g/mol
Exact Mass432.09
IUPAC NameN-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H16N4O4S/c27-20(13-23-21(28)15-4-3-5-17(12-15)26(29)30)24-16-10-8-14(9-11-16)22-25-18-6-1-2-7-19(18)31-22/h1-12H,13H2,(H,23,28)(H,24,27)
InChIKeyHJWVPRCXMWDOHE-UHFFFAOYSA-N
XLogP4.24
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.24
H-Bond Donors ≤ 52
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-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 46464152
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide
CID 17104281
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide
CID 112771297
N-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 26679344
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1343042
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 780722
N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide
CID 17110390
3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide
CID 26776908
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide
CID 2266955
N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide
CID 55346094
3-nitro-N-[2-oxo-2-(pyridin-3-ylamino)ethyl]benzamide
CID 26591854
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 3935522

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide (CID 112768614) is N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide is O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is HJWVPRCXMWDOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4S/c27-20(13-23-21(28)15-4-3-5-17(12-15)26(29)30)24-16-10-8-14(9-11-16)22-25-18-6-1-2-7-19(18)31-22/h1-12H,13H2,(H,23,28)(H,24,27).
What are the key properties of N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 432.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 112768614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).