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

C19H14N4O5S2 — CID 4638667

IUPACethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H14N4O5S2/c1-2-28-17(24)9-22-14-6-4-12(23(26)27)8-16(14)30-19(22)21-18(25)11-3-5-13-15(7-11)29-10-20-13/h3-8,10H,2,9H2,1H3/b21-19-
InChIKeyHEBMMUVGLMQBAK-VZCXRCSSSA-N
MW442.48 g/mol
LogP3.52
Rot. Bonds5

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

ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 4638667) has the molecular formula C19H14N4O5S2 and a molecular weight of 442.48 g/mol. Its IUPAC name is ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
PubChem CID4638667
Molecular FormulaC19H14N4O5S2
Molecular Weight442.48 g/mol
Exact Mass442.04
IUPAC Nameethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H14N4O5S2/c1-2-28-17(24)9-22-14-6-4-12(23(26)27)8-16(14)30-19(22)21-18(25)11-3-5-13-15(7-11)29-10-20-13/h3-8,10H,2,9H2,1H3/b21-19-
InChIKeyHEBMMUVGLMQBAK-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

N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 43985054
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4137122
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4073002
ethyl 2-[6-nitro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43941224
ethyl 2-[2-(3,5-dinitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 4097253
ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204455
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4296735
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-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851593
ethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41149741
ethyl 2-[2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5218652

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate (CID 4638667) is ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is HEBMMUVGLMQBAK-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H14N4O5S2/c1-2-28-17(24)9-22-14-6-4-12(23(26)27)8-16(14)30-19(22)21-18(25)11-3-5-13-15(7-11)29-10-20-13/h3-8,10H,2,9H2,1H3/b21-19-.
What are the key properties of ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-6-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-6-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4638667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).