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

C16H13N3O4S — CID 9391634

IUPACN-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4S/c1-2-23-13-8-7-10(9-12(13)19(21)22)15(20)18-16-17-11-5-3-4-6-14(11)24-16/h3-9H,2H2,1H3,(H,17,18,20)
InChIKeyHZZRQLBYYNNIII-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.86
Rot. Bonds5

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

N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide (PubChem CID 9391634) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
PubChem CID9391634
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4S/c1-2-23-13-8-7-10(9-12(13)19(21)22)15(20)18-16-17-11-5-3-4-6-14(11)24-16/h3-9H,2H2,1H3,(H,17,18,20)
InChIKeyHZZRQLBYYNNIII-UHFFFAOYSA-N
XLogP3.86
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.86
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-(1,3-benzothiazol-2-yl)-3-ethoxy-4-methoxybenzamide
CID 8882491
N-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide
CID 86858118
4-ethoxy-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 31519461
N-(1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
CID 4233786
4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 19214358
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3290714
4-ethoxy-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 55677206
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide
CID 19214372
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 17114760
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide
CID 9469406
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 5239584
N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide
CID 8882733

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide (CID 9391634) is N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2nc3ccccc3s2)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide?
The InChIKey is HZZRQLBYYNNIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-2-23-13-8-7-10(9-12(13)19(21)22)15(20)18-16-17-11-5-3-4-6-14(11)24-16/h3-9H,2H2,1H3,(H,17,18,20).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide?
N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide has a molecular weight of 343.36 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 9391634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).