methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate

C20H19N3O5S — CID 16851532

IUPACmethyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(C)c(C)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H19N3O5S/c1-12-4-5-14(8-13(12)2)9-18(24)21-20-22(11-19(25)28-3)16-10-15(23(26)27)6-7-17(16)29-20/h4-8,10H,9,11H2,1-3H3/b21-20-
InChIKeyZOIIYGUYBVJIAO-MRCUWXFGSA-N
MW413.46 g/mol
LogP3.07
Rot. Bonds5

About methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16851532) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
PubChem CID16851532
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Namemethyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(C)c(C)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H19N3O5S/c1-12-4-5-14(8-13(12)2)9-18(24)21-20-22(11-19(25)28-3)16-10-15(23(26)27)6-7-17(16)29-20/h4-8,10H,9,11H2,1-3H3/b21-20-
InChIKeyZOIIYGUYBVJIAO-MRCUWXFGSA-N
XLogP3.07
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl 2-[2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16848345
methyl 2-[2-[2-(3,4-dimethoxyphenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16912839
methyl 2-[2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939830
methyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851451
methyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 16851438
methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851470
ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851689
methyl 2-[2-(2,2-dimethylpropanoylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851439
methyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41342863
methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
CID 16851370
methyl 2-[2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16848341
ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851593

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate (CID 16851532) is methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2ccc(C)c(C)c2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ZOIIYGUYBVJIAO-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-12-4-5-14(8-13(12)2)9-18(24)21-20-22(11-19(25)28-3)16-10-15(23(26)27)6-7-17(16)29-20/h4-8,10H,9,11H2,1-3H3/b21-20-.
What are the key properties of methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 413.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16851532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).