N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide

C22H18N4O4S — CID 40983020

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
SMILESCCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccccc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C22H18N4O4S/c1-2-30-16-9-10-18-20(12-16)31-22(24-18)25(14-15-6-5-11-23-13-15)21(27)17-7-3-4-8-19(17)26(28)29/h3-13H,2,14H2,1H3
InChIKeyVCZJOGMBDIKBKO-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.85
Rot. Bonds7

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40983020) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
PubChem CID40983020
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
SMILESCCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccccc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C22H18N4O4S/c1-2-30-16-9-10-18-20(12-16)31-22(24-18)25(14-15-6-5-11-23-13-15)21(27)17-7-3-4-8-19(17)26(28)29/h3-13H,2,14H2,1H3
InChIKeyVCZJOGMBDIKBKO-UHFFFAOYSA-N
XLogP4.85
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 43967295
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 40508154
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
CID 40982975
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-3-ylmethyl)acetamide
CID 40508156
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40982979
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxy-N-(pyridin-3-ylmethyl)acetamide
CID 43967111
N-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 18572522
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
CID 43961190
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966676
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966744
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319042
2,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 16849198

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide (CID 40983020) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide is CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccccc3[N+](=O)[O-])sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is VCZJOGMBDIKBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-2-30-16-9-10-18-20(12-16)31-22(24-18)25(14-15-6-5-11-23-13-15)21(27)17-7-3-4-8-19(17)26(28)29/h3-13H,2,14H2,1H3.
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 434.48 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40983020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).