N-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide

C21H16N4O3S — CID 18572522

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C21H16N4O3S/c1-14-6-4-10-18-19(14)23-21(29-18)24(13-15-7-5-11-22-12-15)20(26)16-8-2-3-9-17(16)25(27)28/h2-12H,13H2,1H3
InChIKeyAQTULIRFPZZOTP-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.75
Rot. Bonds5

About N-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide

N-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 18572522) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
PubChem CID18572522
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C21H16N4O3S/c1-14-6-4-10-18-19(14)23-21(29-18)24(13-15-7-5-11-22-12-15)20(26)16-8-2-3-9-17(16)25(27)28/h2-12H,13H2,1H3
InChIKeyAQTULIRFPZZOTP-UHFFFAOYSA-N
XLogP4.75
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.75
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-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide
CID 40983351
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 43967026
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium
CID 7507829
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40983020
4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983299
5-bromo-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966965
2-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 43967418
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 18572608
3,4-dimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508208
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40995783
2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995860
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318827

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide (CID 18572522) is N-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide is Cc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccccc3[N+](=O)[O-])nc12.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is AQTULIRFPZZOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-14-6-4-10-18-19(14)23-21(29-18)24(13-15-7-5-11-22-12-15)20(26)16-8-2-3-9-17(16)25(27)28/h2-12H,13H2,1H3.
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 404.45 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 18572522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).