N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide

C16H11F2N3O5S — CID 43989050

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2nc3c(F)cc(F)cc3s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H11F2N3O5S/c1-25-11-5-8(10(21(23)24)6-12(11)26-2)15(22)20-16-19-14-9(18)3-7(17)4-13(14)27-16/h3-6H,1-2H3,(H,19,20,22)
InChIKeyNTNMGXHANVMWNW-UHFFFAOYSA-N
MW395.34 g/mol
LogP3.75
Rot. Bonds5

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 43989050) has the molecular formula C16H11F2N3O5S and a molecular weight of 395.34 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
PubChem CID43989050
Molecular FormulaC16H11F2N3O5S
Molecular Weight395.34 g/mol
Exact Mass395.04
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2nc3c(F)cc(F)cc3s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H11F2N3O5S/c1-25-11-5-8(10(21(23)24)6-12(11)26-2)15(22)20-16-19-14-9(18)3-7(17)4-13(14)27-16/h3-6H,1-2H3,(H,19,20,22)
InChIKeyNTNMGXHANVMWNW-UHFFFAOYSA-N
XLogP3.75
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,5-dimethoxybenzamide
CID 16848813
4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 42146077
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 43961611
4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide
CID 90601795
4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 8928038
N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 90543648
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-ethoxy-4-methoxybenzamide
CID 9119417
4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 24572776
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55513732
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 5131349
N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methoxybenzohydrazide
CID 7105713

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide (CID 43989050) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2nc3c(F)cc(F)cc3s2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is NTNMGXHANVMWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O5S/c1-25-11-5-8(10(21(23)24)6-12(11)26-2)15(22)20-16-19-14-9(18)3-7(17)4-13(14)27-16/h3-6H,1-2H3,(H,19,20,22).
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 395.34 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 43989050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).