ethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate

C15H12N4O6S — CID 41149741

IUPACethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccno2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H12N4O6S/c1-2-24-13(20)8-18-10-4-3-9(19(22)23)7-12(10)26-15(18)17-14(21)11-5-6-16-25-11/h3-7H,2,8H2,1H3/b17-15-
InChIKeyCXPLQKUBWONNFB-ICFOKQHNSA-N
MW376.35 g/mol
LogP1.90
Rot. Bonds5

About ethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 41149741) has the molecular formula C15H12N4O6S and a molecular weight of 376.35 g/mol. Its IUPAC name is ethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID41149741
Molecular FormulaC15H12N4O6S
Molecular Weight376.35 g/mol
Exact Mass376.05
IUPAC Nameethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccno2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H12N4O6S/c1-2-24-13(20)8-18-10-4-3-9(19(22)23)7-12(10)26-15(18)17-14(21)11-5-6-16-25-11/h3-7H,2,8H2,1H3/b17-15-
InChIKeyCXPLQKUBWONNFB-ICFOKQHNSA-N
XLogP1.90
TPSA129.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[6-ethyl-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41180026
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1,2-oxazole-5-carboxamide
CID 41180126
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
CID 41180005
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4296735
ethyl 2-[6-nitro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43941224
ethyl 2-[6-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3353543
ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4677886
ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 40889859
ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4638667
ethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43940503
ethyl 2-[6-nitro-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941219
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-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate (CID 41149741) is ethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccno2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of ethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is CXPLQKUBWONNFB-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H12N4O6S/c1-2-24-13(20)8-18-10-4-3-9(19(22)23)7-12(10)26-15(18)17-14(21)11-5-6-16-25-11/h3-7H,2,8H2,1H3/b17-15-.
What are the key properties of ethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 376.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41149741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).