methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate

C17H15N3O7S — CID 4144993

IUPACmethyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C17H15N3O7S/c1-25-8-7-19-11-4-3-10(16(22)26-2)9-13(11)28-17(19)18-15(21)12-5-6-14(27-12)20(23)24/h3-6,9H,7-8H2,1-2H3/b18-17-
InChIKeySIBUCFUFXHIIAI-ZCXUNETKSA-N
MW405.39 g/mol
LogP2.38
Rot. Bonds6

About methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 4144993) has the molecular formula C17H15N3O7S and a molecular weight of 405.39 g/mol. Its IUPAC name is methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID4144993
Molecular FormulaC17H15N3O7S
Molecular Weight405.39 g/mol
Exact Mass405.06
IUPAC Namemethyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C17H15N3O7S/c1-25-8-7-19-11-4-3-10(16(22)26-2)9-13(11)28-17(19)18-15(21)12-5-6-14(27-12)20(23)24/h3-6,9H,7-8H2,1-2H3/b18-17-
InChIKeySIBUCFUFXHIIAI-ZCXUNETKSA-N
XLogP2.38
TPSA126.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.38
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

methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4986082
methyl 2-[2-(5-nitrofuran-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3686298
methyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43938427
methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4613471
methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4177376
methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 3698292
ethyl 3-(2-methoxyethyl)-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 16880013
N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 40996660
ethyl 3-(2-methoxyethyl)-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 25318454
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
CID 16880019
methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3435258
methyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 43938408

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate (CID 4144993) is methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate is COCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is SIBUCFUFXHIIAI-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H15N3O7S/c1-25-8-7-19-11-4-3-10(16(22)26-2)9-13(11)28-17(19)18-15(21)12-5-6-14(27-12)20(23)24/h3-6,9H,7-8H2,1-2H3/b18-17-.
What are the key properties of methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 405.39 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4144993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).