N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide

C19H19N3O4S — CID 9469406

IUPACN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O4S/c1-4-26-16-10-9-13(11-15(16)22(24)25)19(23)21(3)12(2)18-20-14-7-5-6-8-17(14)27-18/h5-12H,4H2,1-3H3/t12-/m1/s1
InChIKeyTXCCHUCZSZMPTJ-GFCCVEGCSA-N
MW385.45 g/mol
LogP4.44
Rot. Bonds6

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

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide (PubChem CID 9469406) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide
PubChem CID9469406
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O4S/c1-4-26-16-10-9-13(11-15(16)22(24)25)19(23)21(3)12(2)18-20-14-7-5-6-8-17(14)27-18/h5-12H,4H2,1-3H3/t12-/m1/s1
InChIKeyTXCCHUCZSZMPTJ-GFCCVEGCSA-N
XLogP4.44
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.44
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-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide
CID 86858118
N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 9391634
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 9417694
ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate
CID 9469564
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-propoxyphenoxy)acetamide
CID 9468803
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 17487018
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide
CID 9406160
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide
CID 24627819
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 8694720

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide (CID 9469406) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide is CCOc1ccc(C(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide?
The InChIKey is TXCCHUCZSZMPTJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-4-26-16-10-9-13(11-15(16)22(24)25)19(23)21(3)12(2)18-20-14-7-5-6-8-17(14)27-18/h5-12H,4H2,1-3H3/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide?
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide has a molecular weight of 385.45 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 9469406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).