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

C20H20N4O7S — CID 55513732

IUPACN-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc1OC
InChIInChI=1S/C20H20N4O7S/c1-11(25)21-12-4-5-14-18(8-12)32-20(22-14)23-19(26)13-9-16(30-3)17(31-7-6-29-2)10-15(13)24(27)28/h4-5,8-10H,6-7H2,1-3H3,(H,21,25)(H,22,23,26)
InChIKeyREXQHJUPGKOWHK-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.45
Rot. Bonds9

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

N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (PubChem CID 55513732) has the molecular formula C20H20N4O7S and a molecular weight of 460.47 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
PubChem CID55513732
Molecular FormulaC20H20N4O7S
Molecular Weight460.47 g/mol
Exact Mass460.11
IUPAC NameN-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc1OC
InChIInChI=1S/C20H20N4O7S/c1-11(25)21-12-4-5-14-18(8-12)32-20(22-14)23-19(26)13-9-16(30-3)17(31-7-6-29-2)10-15(13)24(27)28/h4-5,8-10H,6-7H2,1-3H3,(H,21,25)(H,22,23,26)
InChIKeyREXQHJUPGKOWHK-UHFFFAOYSA-N
XLogP3.45
TPSA141.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 8928038
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 5239584
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466862
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 4622508
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide
CID 55969851
4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 24572776
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466696
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide
CID 1092938
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 55688928
N-(3,4-dichlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 26719659
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 N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (CID 55513732) is N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.
What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is COCCOc1cc([N+](=O)[O-])c(C(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc1OC.
What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The InChIKey is REXQHJUPGKOWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O7S/c1-11(25)21-12-4-5-14-18(8-12)32-20(22-14)23-19(26)13-9-16(30-3)17(31-7-6-29-2)10-15(13)24(27)28/h4-5,8-10H,6-7H2,1-3H3,(H,21,25)(H,22,23,26).
What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide has a molecular weight of 460.47 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is sourced from PubChem (CID 55513732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).