N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide

C19H19N3O6S — CID 24564496

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2nc3c(C)cc(C)cc3s2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C19H19N3O6S/c1-9-6-10(2)14-13(7-9)29-19(20-14)21-18(23)11-8-12(26-3)16(27-4)17(28-5)15(11)22(24)25/h6-8H,1-5H3,(H,20,21,23)
InChIKeyKDSFOFNBOHZIJJ-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.10
Rot. Bonds6

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 24564496) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID24564496
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2nc3c(C)cc(C)cc3s2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C19H19N3O6S/c1-9-6-10(2)14-13(7-9)29-19(20-14)21-18(23)11-8-12(26-3)16(27-4)17(28-5)15(11)22(24)25/h6-8H,1-5H3,(H,20,21,23)
InChIKeyKDSFOFNBOHZIJJ-UHFFFAOYSA-N
XLogP4.10
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55414055
methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 7926912
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
CID 747456
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 43004313
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 813916
2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 9047280
N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 27055163
ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 26264470
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 36666226
methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate
CID 55609543
N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 19631072

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide (CID 24564496) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2nc3c(C)cc(C)cc3s2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is KDSFOFNBOHZIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-9-6-10(2)14-13(7-9)29-19(20-14)21-18(23)11-8-12(26-3)16(27-4)17(28-5)15(11)22(24)25/h6-8H,1-5H3,(H,20,21,23).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 417.44 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 24564496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).