methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate

C19H16N4O8S — CID 41205108

IUPACmethyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1cccc2s/c(=N\C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n(CC(=O)OC)c12
InChIInChI=1S/C19H16N4O8S/c1-3-31-14-5-4-6-15-17(14)21(10-16(24)30-2)19(32-15)20-18(25)11-7-12(22(26)27)9-13(8-11)23(28)29/h4-9H,3,10H2,1-2H3/b20-19-
InChIKeyFDXOFBZMACZVJK-VXPUYCOJSA-N
MW460.42 g/mol
LogP2.83
Rot. Bonds7

About methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 41205108) has the molecular formula C19H16N4O8S and a molecular weight of 460.42 g/mol. Its IUPAC name is methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID41205108
Molecular FormulaC19H16N4O8S
Molecular Weight460.42 g/mol
Exact Mass460.07
IUPAC Namemethyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1cccc2s/c(=N\C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n(CC(=O)OC)c12
InChIInChI=1S/C19H16N4O8S/c1-3-31-14-5-4-6-15-17(14)21(10-16(24)30-2)19(32-15)20-18(25)11-7-12(22(26)27)9-13(8-11)23(28)29/h4-9H,3,10H2,1-2H3/b20-19-
InChIKeyFDXOFBZMACZVJK-VXPUYCOJSA-N
XLogP2.83
TPSA156.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 52.83
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

methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5169117
methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate
CID 7153575
methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204668
methyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 18560838
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204423
methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153743
methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204638
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4171604
methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153814
methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 43942032
methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4070638
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 7152719

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate (CID 41205108) is methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate is CCOc1cccc2s/c(=N\C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n(CC(=O)OC)c12.
What is the InChIKey of methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is FDXOFBZMACZVJK-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H16N4O8S/c1-3-31-14-5-4-6-15-17(14)21(10-16(24)30-2)19(32-15)20-18(25)11-7-12(22(26)27)9-13(8-11)23(28)29/h4-9H,3,10H2,1-2H3/b20-19-.
What are the key properties of methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 460.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41205108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).