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

C15H12N4O8S2 — CID 3686298

IUPACmethyl 2-[2-(5-nitrofuran-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C15H12N4O8S2/c1-26-13(20)7-18-9-3-2-8(29(16,24)25)6-11(9)28-15(18)17-14(21)10-4-5-12(27-10)19(22)23/h2-6H,7H2,1H3,(H2,16,24,25)/b17-15-
InChIKeyISRXPTMWACHKTC-ICFOKQHNSA-N
MW440.42 g/mol
LogP0.77
Rot. Bonds5

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

methyl 2-[2-(5-nitrofuran-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 3686298) has the molecular formula C15H12N4O8S2 and a molecular weight of 440.42 g/mol. Its IUPAC name is methyl 2-[2-(5-nitrofuran-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(5-nitrofuran-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
PubChem CID3686298
Molecular FormulaC15H12N4O8S2
Molecular Weight440.42 g/mol
Exact Mass440.01
IUPAC Namemethyl 2-[2-(5-nitrofuran-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C15H12N4O8S2/c1-26-13(20)7-18-9-3-2-8(29(16,24)25)6-11(9)28-15(18)17-14(21)10-4-5-12(27-10)19(22)23/h2-6H,7H2,1H3,(H2,16,24,25)/b17-15-
InChIKeyISRXPTMWACHKTC-ICFOKQHNSA-N
XLogP0.77
TPSA177.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 50.77
H-Bond Donors ≤ 51
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-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153670
methyl 2-[2-(4-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3684162
methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 5069782
methyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43939592
methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4283297
methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4144993
methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 5076207
methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16848973
methyl 2-[2-[2-(4-propan-2-ylsulfanylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16838934
methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4986082
methyl 2-[2-[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3528708
methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 98147081

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-nitrofuran-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(5-nitrofuran-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 3686298) is methyl 2-[2-(5-nitrofuran-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(5-nitrofuran-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(5-nitrofuran-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of methyl 2-[2-(5-nitrofuran-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ISRXPTMWACHKTC-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H12N4O8S2/c1-26-13(20)7-18-9-3-2-8(29(16,24)25)6-11(9)28-15(18)17-14(21)10-4-5-12(27-10)19(22)23/h2-6H,7H2,1H3,(H2,16,24,25)/b17-15-.
What are the key properties of methyl 2-[2-(5-nitrofuran-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(5-nitrofuran-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 440.42 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-nitrofuran-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3686298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).