N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide

C19H19N3O4S — CID 43937668

IUPACN-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide
SMILESCOCCn1/c(=N/C(=O)Cc2ccc([N+](=O)[O-])cc2)sc2cc(C)ccc21
InChIInChI=1S/C19H19N3O4S/c1-13-3-8-16-17(11-13)27-19(21(16)9-10-26-2)20-18(23)12-14-4-6-15(7-5-14)22(24)25/h3-8,11H,9-10,12H2,1-2H3/b20-19-
InChIKeyXJKOXSUOPSKCLC-VXPUYCOJSA-N
MW385.45 g/mol
LogP3.24
Rot. Bonds6

About N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide

N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide (PubChem CID 43937668) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide
PubChem CID43937668
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide
SMILESCOCCn1/c(=N/C(=O)Cc2ccc([N+](=O)[O-])cc2)sc2cc(C)ccc21
InChIInChI=1S/C19H19N3O4S/c1-13-3-8-16-17(11-13)27-19(21(16)9-10-26-2)20-18(23)12-14-4-6-15(7-5-14)22(24)25/h3-8,11H,9-10,12H2,1-2H3/b20-19-
InChIKeyXJKOXSUOPSKCLC-VXPUYCOJSA-N
XLogP3.24
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.24
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'}

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Related Compounds

2-(2,4-dimethylphenyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 40697869
2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]acetamide
CID 16912282
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide
CID 43942566
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]propanamide
CID 5073898
2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 16851172
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 5223544
2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944856
2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 5102839
2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 43937982
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-3-phenylpropanamide
CID 4227838
methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 3698292
ethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940453

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide (CID 43937668) is N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide is COCCn1/c(=N/C(=O)Cc2ccc([N+](=O)[O-])cc2)sc2cc(C)ccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide?
The InChIKey is XJKOXSUOPSKCLC-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-13-3-8-16-17(11-13)27-19(21(16)9-10-26-2)20-18(23)12-14-4-6-15(7-5-14)22(24)25/h3-8,11H,9-10,12H2,1-2H3/b20-19-.
What are the key properties of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide?
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide has a molecular weight of 385.45 g/mol, XLogP of 3.24, 6 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-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 43937668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).