N-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitro-N-(pyridin-3-ylmethyl)benzamide

C24H22N4O6S — CID 43967295

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitro-N-(pyridin-3-ylmethyl)benzamide
SMILESCCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C24H22N4O6S/c1-4-34-16-7-8-18-22(10-16)35-24(26-18)27(14-15-6-5-9-25-13-15)23(29)17-11-20(32-2)21(33-3)12-19(17)28(30)31/h5-13H,4,14H2,1-3H3
InChIKeyYKGUSTRBGKBKPI-UHFFFAOYSA-N
MW494.53 g/mol
LogP4.86
Rot. Bonds9

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitro-N-(pyridin-3-ylmethyl)benzamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43967295) has the molecular formula C24H22N4O6S and a molecular weight of 494.53 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitro-N-(pyridin-3-ylmethyl)benzamide
PubChem CID43967295
Molecular FormulaC24H22N4O6S
Molecular Weight494.53 g/mol
Exact Mass494.13
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitro-N-(pyridin-3-ylmethyl)benzamide
SMILESCCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C24H22N4O6S/c1-4-34-16-7-8-18-22(10-16)35-24(26-18)27(14-15-6-5-9-25-13-15)23(29)17-11-20(32-2)21(33-3)12-19(17)28(30)31/h5-13H,4,14H2,1-3H3
InChIKeyYKGUSTRBGKBKPI-UHFFFAOYSA-N
XLogP4.86
TPSA116.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40983020
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-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 40508154
5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 43966242
2,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 16849198
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-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319042
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
CID 40982975
2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996245
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-3-ylmethyl)acetamide
CID 40508156
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 40982929
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxy-N-(pyridin-3-ylmethyl)acetamide
CID 43967111

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitro-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitro-N-(pyridin-3-ylmethyl)benzamide (CID 43967295) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitro-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitro-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitro-N-(pyridin-3-ylmethyl)benzamide is CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitro-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is YKGUSTRBGKBKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6S/c1-4-34-16-7-8-18-22(10-16)35-24(26-18)27(14-15-6-5-9-25-13-15)23(29)17-11-20(32-2)21(33-3)12-19(17)28(30)31/h5-13H,4,14H2,1-3H3.
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitro-N-(pyridin-3-ylmethyl)benzamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 494.53 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43967295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).