N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide

C14H17N3O4S — CID 5223544

IUPACN-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
SMILESCOCCn1/c(=N/C(=O)C(C)C)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H17N3O4S/c1-9(2)13(18)15-14-16(6-7-21-3)11-5-4-10(17(19)20)8-12(11)22-14/h4-5,8-9H,6-7H2,1-3H3/b15-14-
InChIKeyZWKKIQPTIJNYRR-PFONDFGASA-N
MW323.37 g/mol
LogP2.34
Rot. Bonds5

About N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide

N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide (PubChem CID 5223544) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
PubChem CID5223544
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC NameN-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
SMILESCOCCn1/c(=N/C(=O)C(C)C)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H17N3O4S/c1-9(2)13(18)15-14-16(6-7-21-3)11-5-4-10(17(19)20)8-12(11)22-14/h4-5,8-9H,6-7H2,1-3H3/b15-14-
InChIKeyZWKKIQPTIJNYRR-PFONDFGASA-N
XLogP2.34
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide 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-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 4116935
2-(2,4-dimethylphenyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 40697869
2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 5102839
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide
CID 43937668
2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 43937982
3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 5157854
4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 3605292
3-methoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-methylpyrazole-4-carboxamide
CID 43938547
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
CID 16880019
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43938540
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 4103295
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540732

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide?
The IUPAC name of N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide (CID 5223544) is N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide is COCCn1/c(=N/C(=O)C(C)C)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide?
The InChIKey is ZWKKIQPTIJNYRR-PFONDFGASA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-9(2)13(18)15-14-16(6-7-21-3)11-5-4-10(17(19)20)8-12(11)22-14/h4-5,8-9H,6-7H2,1-3H3/b15-14-.
What are the key properties of N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide?
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide has a molecular weight of 323.37 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide is sourced from PubChem (CID 5223544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).