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

C19H14N4O5S2 — CID 16851586

IUPACethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H14N4O5S2/c1-2-28-16(24)10-22-13-9-11(23(26)27)7-8-15(13)30-19(22)21-17(25)18-20-12-5-3-4-6-14(12)29-18/h3-9H,2,10H2,1H3/b21-19-
InChIKeyNQKCLAOQNOEVKT-VZCXRCSSSA-N
MW442.48 g/mol
LogP3.52
Rot. Bonds5

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

ethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16851586) has the molecular formula C19H14N4O5S2 and a molecular weight of 442.48 g/mol. Its IUPAC name is ethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate
PubChem CID16851586
Molecular FormulaC19H14N4O5S2
Molecular Weight442.48 g/mol
Exact Mass442.04
IUPAC Nameethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H14N4O5S2/c1-2-28-16(24)10-22-13-9-11(23(26)27)7-8-15(13)30-19(22)21-17(25)18-20-12-5-3-4-6-14(12)29-18/h3-9H,2,10H2,1H3/b21-19-
InChIKeyNQKCLAOQNOEVKT-VZCXRCSSSA-N
XLogP3.52
TPSA116.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.52
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'}

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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-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851593
ethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851582
ethyl 2-[2-(4-ethylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851664
ethyl 2-[2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5218652
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3502474
ethyl 2-[5-nitro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 16851631
ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4677886
ethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16851591
ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851689
methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
CID 16851370
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4296735

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate (CID 16851586) is ethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is NQKCLAOQNOEVKT-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H14N4O5S2/c1-2-28-16(24)10-22-13-9-11(23(26)27)7-8-15(13)30-19(22)21-17(25)18-20-12-5-3-4-6-14(12)29-18/h3-9H,2,10H2,1H3/b21-19-.
What are the key properties of ethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 442.48 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16851586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).