methyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate

C22H17N3O5S — CID 16851451

IUPACmethyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H17N3O5S/c1-30-21(27)13-24-18-12-16(25(28)29)9-10-19(18)31-22(24)23-20(26)11-15-7-4-6-14-5-2-3-8-17(14)15/h2-10,12H,11,13H2,1H3/b23-22-
InChIKeyBTJKVHNCWJDARO-FCQUAONHSA-N
MW435.46 g/mol
LogP3.61
Rot. Bonds5

About methyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16851451) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is methyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
PubChem CID16851451
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC Namemethyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H17N3O5S/c1-30-21(27)13-24-18-12-16(25(28)29)9-10-19(18)31-22(24)23-20(26)11-15-7-4-6-14-5-2-3-8-17(14)15/h2-10,12H,11,13H2,1H3/b23-22-
InChIKeyBTJKVHNCWJDARO-FCQUAONHSA-N
XLogP3.61
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.61
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-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851470
methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
CID 16851370
methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851532
methyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 16851438
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 43941017
methyl 2-[2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939830
methyl 2-[2-(2,2-dimethylpropanoylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851439
methyl 2-[2-(2-fluorobenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851443
methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851372
methyl 2-[2-(2-methylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851481
methyl 2-[2-(4-bromobenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851382
methyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851473

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate (CID 16851451) is methyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is BTJKVHNCWJDARO-FCQUAONHSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-30-21(27)13-24-18-12-16(25(28)29)9-10-19(18)31-22(24)23-20(26)11-15-7-4-6-14-5-2-3-8-17(14)15/h2-10,12H,11,13H2,1H3/b23-22-.
What are the key properties of methyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 435.46 g/mol, XLogP of 3.61, 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-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16851451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).