4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide

C19H19N3O6S — CID 8928038

IUPAC4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
SMILESCCOc1ccc2nc(NC(=O)c3cc(OC)c(OCC)cc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C19H19N3O6S/c1-4-27-11-6-7-13-17(8-11)29-19(20-13)21-18(23)12-9-15(26-3)16(28-5-2)10-14(12)22(24)25/h6-10H,4-5H2,1-3H3,(H,20,21,23)
InChIKeyOLAANLATSAKHHX-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.26
Rot. Bonds8

About 4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide

4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide (PubChem CID 8928038) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
PubChem CID8928038
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
SMILESCCOc1ccc2nc(NC(=O)c3cc(OC)c(OCC)cc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C19H19N3O6S/c1-4-27-11-6-7-13-17(8-11)29-19(20-13)21-18(23)12-9-15(26-3)16(28-5-2)10-14(12)22(24)25/h6-10H,4-5H2,1-3H3,(H,20,21,23)
InChIKeyOLAANLATSAKHHX-UHFFFAOYSA-N
XLogP4.26
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.26
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

4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55513732
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfanyl-2-nitrobenzamide
CID 35997013
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 1091092
4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 24572776
4-ethoxy-5-methoxy-N-(4-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 18203866
N-(2,5-dimethoxyphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 34051188
N-(2,4-dimethoxyphenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 8927273
N-(3,4-dichlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 26719659
5-ethoxy-4-methoxy-2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 34049444
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 18854268
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 42146077

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide (CID 8928038) is 4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide is CCOc1ccc2nc(NC(=O)c3cc(OC)c(OCC)cc3[N+](=O)[O-])sc2c1.
What is the InChIKey of 4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide?
The InChIKey is OLAANLATSAKHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-4-27-11-6-7-13-17(8-11)29-19(20-13)21-18(23)12-9-15(26-3)16(28-5-2)10-14(12)22(24)25/h6-10H,4-5H2,1-3H3,(H,20,21,23).
What are the key properties of 4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide?
4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide has a molecular weight of 417.44 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 8928038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).