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

C16H12N4O7S2 — CID 16851582

IUPACethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H12N4O7S2/c1-2-27-14(21)8-18-10-7-9(19(23)24)3-4-11(10)29-16(18)17-15(22)12-5-6-13(28-12)20(25)26/h3-7H,2,8H2,1H3/b17-16-
InChIKeyWHOLNJDNHDASGJ-MSUUIHNZSA-N
MW436.43 g/mol
LogP2.88
Rot. Bonds6

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

ethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16851582) has the molecular formula C16H12N4O7S2 and a molecular weight of 436.43 g/mol. Its IUPAC name is ethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID16851582
Molecular FormulaC16H12N4O7S2
Molecular Weight436.43 g/mol
Exact Mass436.01
IUPAC Nameethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H12N4O7S2/c1-2-27-14(21)8-18-10-7-9(19(23)24)3-4-11(10)29-16(18)17-15(22)12-5-6-13(28-12)20(25)26/h3-7H,2,8H2,1H3/b17-16-
InChIKeyWHOLNJDNHDASGJ-MSUUIHNZSA-N
XLogP2.88
TPSA146.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 52.88
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'}

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Related Compounds

ethyl 2-[6-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3353543
ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851593
ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851554
ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4677886
ethyl 2-[2-(4-ethylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851664
ethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851586
ethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16851591
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3502474
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4296735
ethyl 2-[5-nitro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 16851631
ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851700
ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851689

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 16851582) is ethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is WHOLNJDNHDASGJ-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H12N4O7S2/c1-2-27-14(21)8-18-10-7-9(19(23)24)3-4-11(10)29-16(18)17-15(22)12-5-6-13(28-12)20(25)26/h3-7H,2,8H2,1H3/b17-16-.
What are the key properties of ethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 436.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16851582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).