2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide

C20H21N3O4S — CID 16851172

IUPAC2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide
SMILESCOCCn1/c(=N/C(=O)Cc2cc(C)ccc2C)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H21N3O4S/c1-13-4-5-14(2)15(10-13)11-19(24)21-20-22(8-9-27-3)17-12-16(23(25)26)6-7-18(17)28-20/h4-7,10,12H,8-9,11H2,1-3H3/b21-20-
InChIKeyRYLLOLHPUHGUIO-MRCUWXFGSA-N
MW399.47 g/mol
LogP3.54
Rot. Bonds6

About 2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide

2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 16851172) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide
PubChem CID16851172
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide
SMILESCOCCn1/c(=N/C(=O)Cc2cc(C)ccc2C)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H21N3O4S/c1-13-4-5-14(2)15(10-13)11-19(24)21-20-22(8-9-27-3)17-12-16(23(25)26)6-7-18(17)28-20/h4-7,10,12H,8-9,11H2,1-3H3/b21-20-
InChIKeyRYLLOLHPUHGUIO-MRCUWXFGSA-N
XLogP3.54
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.54
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-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41342748
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide
CID 43937668
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 16851140
2-(2,5-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41342765
4-fluoro-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851012
methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851532
2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41342638
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 16851080
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16851162
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 5223544
(E)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 16851050

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide?
The IUPAC name of 2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide (CID 16851172) is 2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide is COCCn1/c(=N/C(=O)Cc2cc(C)ccc2C)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide?
The InChIKey is RYLLOLHPUHGUIO-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13-4-5-14(2)15(10-13)11-19(24)21-20-22(8-9-27-3)17-12-16(23(25)26)6-7-18(17)28-20/h4-7,10,12H,8-9,11H2,1-3H3/b21-20-.
What are the key properties of 2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide?
2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 399.47 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 16851172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).