ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C20H14N4O7S2 — CID 4677886

IUPACethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H14N4O7S2/c1-2-31-18(25)10-22-14-5-3-13(24(29)30)9-16(14)33-20(22)21-19(26)17-8-11-7-12(23(27)28)4-6-15(11)32-17/h3-9H,2,10H2,1H3/b21-20-
InChIKeyICOSDAZDWRQJTR-MRCUWXFGSA-N
MW486.49 g/mol
LogP4.04
Rot. Bonds6

About ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4677886) has the molecular formula C20H14N4O7S2 and a molecular weight of 486.49 g/mol. Its IUPAC name is ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4677886
Molecular FormulaC20H14N4O7S2
Molecular Weight486.49 g/mol
Exact Mass486.03
IUPAC Nameethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H14N4O7S2/c1-2-31-18(25)10-22-14-5-3-13(24(29)30)9-16(14)33-20(22)21-19(26)17-8-11-7-12(23(27)28)4-6-15(11)32-17/h3-9H,2,10H2,1H3/b21-20-
InChIKeyICOSDAZDWRQJTR-MRCUWXFGSA-N
XLogP4.04
TPSA146.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(5-nitro-1-benzothiophene-2-carbonyl)imino-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-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3353543
ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204134
ethyl 2-[4,5-dichloro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941616
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4296735
N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide
CID 43983991
5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 4206222
ethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851582
ethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41149741
ethyl 2-[6-nitro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43941224
ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 40889859
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4073002
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 3380933

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 4677886) is ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ICOSDAZDWRQJTR-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H14N4O7S2/c1-2-31-18(25)10-22-14-5-3-13(24(29)30)9-16(14)33-20(22)21-19(26)17-8-11-7-12(23(27)28)4-6-15(11)32-17/h3-9H,2,10H2,1H3/b21-20-.
What are the key properties of ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 486.49 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4677886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).