3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide

C21H23N3O7S — CID 4152355

IUPAC3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1cc(C(=O)Nc2nc3c(OC)cc([N+](=O)[O-])cc3s2)cc(OCC)c1OCC
InChIInChI=1S/C21H23N3O7S/c1-5-29-15-8-12(9-16(30-6-2)19(15)31-7-3)20(25)23-21-22-18-14(28-4)10-13(24(26)27)11-17(18)32-21/h8-11H,5-7H2,1-4H3,(H,22,23,25)
InChIKeyHQJWHCBCHKNPJF-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.66
Rot. Bonds10

About 3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide

3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 4152355) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID4152355
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Name3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1cc(C(=O)Nc2nc3c(OC)cc([N+](=O)[O-])cc3s2)cc(OCC)c1OCC
InChIInChI=1S/C21H23N3O7S/c1-5-29-15-8-12(9-16(30-6-2)19(15)31-7-3)20(25)23-21-22-18-14(28-4)10-13(24(26)27)11-17(18)32-21/h8-11H,5-7H2,1-4H3,(H,22,23,25)
InChIKeyHQJWHCBCHKNPJF-UHFFFAOYSA-N
XLogP4.66
TPSA122.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
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

methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3108024
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide
CID 17177224
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 41147326
2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177151
2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177149
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045166
3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 40885029
2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 17177238
2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41145749
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide
CID 17177227
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide
CID 19214372
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043147

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide (CID 4152355) is 3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide is CCOc1cc(C(=O)Nc2nc3c(OC)cc([N+](=O)[O-])cc3s2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is HQJWHCBCHKNPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-5-29-15-8-12(9-16(30-6-2)19(15)31-7-3)20(25)23-21-22-18-14(28-4)10-13(24(26)27)11-17(18)32-21/h8-11H,5-7H2,1-4H3,(H,22,23,25).
What are the key properties of 3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide?
3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 461.50 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4152355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).