N-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide

C19H19N3O4S — CID 86858118

IUPACN-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NCC(C)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O4S/c1-3-26-16-9-8-13(10-15(16)22(24)25)18(23)20-11-12(2)19-21-14-6-4-5-7-17(14)27-19/h4-10,12H,3,11H2,1-2H3,(H,20,23)
InChIKeyMFNISYOTMOHCFL-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.14
Rot. Bonds7

About N-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide

N-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 86858118) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide
PubChem CID86858118
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NCC(C)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O4S/c1-3-26-16-9-8-13(10-15(16)22(24)25)18(23)20-11-12(2)19-21-14-6-4-5-7-17(14)27-19/h4-10,12H,3,11H2,1-2H3,(H,20,23)
InChIKeyMFNISYOTMOHCFL-UHFFFAOYSA-N
XLogP4.14
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.14
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-[2-(1,3-benzothiazol-2-yl)propyl]-3-methyl-4-nitrobenzamide
CID 86858155
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide
CID 9469406
N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 9391634
4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120827071
N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide
CID 86858161
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 17114760
4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 86836288
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 86860597
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)acetamide
CID 86858145
N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392488
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide (CID 86858118) is N-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)NCC(C)c2nc3ccccc3s2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is MFNISYOTMOHCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-3-26-16-9-8-13(10-15(16)22(24)25)18(23)20-11-12(2)19-21-14-6-4-5-7-17(14)27-19/h4-10,12H,3,11H2,1-2H3,(H,20,23).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide?
N-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 385.45 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 86858118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).