ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate

C20H19N3O5S — CID 16851593

IUPACethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(C)c(C)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H19N3O5S/c1-4-28-18(24)11-22-16-10-15(23(26)27)7-8-17(16)29-20(22)21-19(25)14-6-5-12(2)13(3)9-14/h5-10H,4,11H2,1-3H3/b21-20-
InChIKeyCUORUHAYLCXULF-MRCUWXFGSA-N
MW413.46 g/mol
LogP3.53
Rot. Bonds5

About ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16851593) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
PubChem CID16851593
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Nameethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(C)c(C)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H19N3O5S/c1-4-28-18(24)11-22-16-10-15(23(26)27)7-8-17(16)29-20(22)21-19(25)14-6-5-12(2)13(3)9-14/h5-10H,4,11H2,1-3H3/b21-20-
InChIKeyCUORUHAYLCXULF-MRCUWXFGSA-N
XLogP3.53
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 ≤ 53.53
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

ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851554
ethyl 2-[2-(4-ethylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851664
ethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16851591
ethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851582
ethyl 2-[2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5218652
ethyl 2-[2-[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851697
ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851576
ethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851586
methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851372
methyl 2-[2-(4-bromobenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851382
methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
CID 16851370
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4073002

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate (CID 16851593) is ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(C)c(C)c2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is CUORUHAYLCXULF-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-4-28-18(24)11-22-16-10-15(23(26)27)7-8-17(16)29-20(22)21-19(25)14-6-5-12(2)13(3)9-14/h5-10H,4,11H2,1-3H3/b21-20-.
What are the key properties of ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 413.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16851593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).