methyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C17H15N3O6S — CID 7153670

IUPACmethyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(C)cc(C)c21
InChIInChI=1S/C17H15N3O6S/c1-9-6-10(2)15-12(7-9)27-17(19(15)8-14(21)25-3)18-16(22)11-4-5-13(26-11)20(23)24/h4-7H,8H2,1-3H3/b18-17-
InChIKeyAKOXCOBQNQEASF-ZCXUNETKSA-N
MW389.39 g/mol
LogP2.73
Rot. Bonds4

About methyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 7153670) has the molecular formula C17H15N3O6S and a molecular weight of 389.39 g/mol. Its IUPAC name is methyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID7153670
Molecular FormulaC17H15N3O6S
Molecular Weight389.39 g/mol
Exact Mass389.07
IUPAC Namemethyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(C)cc(C)c21
InChIInChI=1S/C17H15N3O6S/c1-9-6-10(2)15-12(7-9)27-17(19(15)8-14(21)25-3)18-16(22)11-4-5-13(26-11)20(23)24/h4-7H,8H2,1-3H3/b18-17-
InChIKeyAKOXCOBQNQEASF-ZCXUNETKSA-N
XLogP2.73
TPSA116.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(5-nitrofuran-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3686298
ethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203978
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7152811
methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4144993
ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204134
methyl 2-[4,6-dimethyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204916
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 2151357
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 5083433
methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43942329
methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4986082
N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
CID 41202706
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
CID 3307314

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 7153670) is methyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(C)cc(C)c21.
What is the InChIKey of methyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is AKOXCOBQNQEASF-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H15N3O6S/c1-9-6-10(2)15-12(7-9)27-17(19(15)8-14(21)25-3)18-16(22)11-4-5-13(26-11)20(23)24/h4-7H,8H2,1-3H3/b18-17-.
What are the key properties of methyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 389.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 7153670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).