ethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C17H15N3O7S — CID 41203978

IUPACethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cccc(OC)c21
InChIInChI=1S/C17H15N3O7S/c1-3-26-14(21)9-19-15-10(25-2)5-4-6-12(15)28-17(19)18-16(22)11-7-8-13(27-11)20(23)24/h4-8H,3,9H2,1-2H3/b18-17-
InChIKeyVFRTVHGRULGPFS-ZCXUNETKSA-N
MW405.39 g/mol
LogP2.52
Rot. Bonds6

About ethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41203978) has the molecular formula C17H15N3O7S and a molecular weight of 405.39 g/mol. Its IUPAC name is ethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41203978
Molecular FormulaC17H15N3O7S
Molecular Weight405.39 g/mol
Exact Mass405.06
IUPAC Nameethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cccc(OC)c21
InChIInChI=1S/C17H15N3O7S/c1-3-26-14(21)9-19-15-10(25-2)5-4-6-12(15)28-17(19)18-16(22)11-7-8-13(27-11)20(23)24/h4-8H,3,9H2,1-2H3/b18-17-
InChIKeyVFRTVHGRULGPFS-ZCXUNETKSA-N
XLogP2.52
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 ≤ 52.52
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-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 2151357
ethyl 2-[4-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74752284
methyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153670
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
CID 7153270
N-(7-chloro-3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7590286
ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43941510
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204423
ethyl 2-[4-methoxy-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941779
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7154009
ethyl 2-[4-methoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 7153478
ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43941641
ethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204282

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41203978) is ethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cccc(OC)c21.
What is the InChIKey of ethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is VFRTVHGRULGPFS-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H15N3O7S/c1-3-26-14(21)9-19-15-10(25-2)5-4-6-12(15)28-17(19)18-16(22)11-7-8-13(27-11)20(23)24/h4-8H,3,9H2,1-2H3/b18-17-.
What are the key properties of ethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 405.39 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41203978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).