ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

C19H25N3O5S2 — CID 43940528

IUPACethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CC2CCCCC2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H25N3O5S2/c1-2-27-18(24)12-22-15-9-8-14(29(20,25)26)11-16(15)28-19(22)21-17(23)10-13-6-4-3-5-7-13/h8-9,11,13H,2-7,10,12H2,1H3,(H2,20,25,26)/b21-19-
InChIKeyNBYCVLDZJFKXDG-VZCXRCSSSA-N
MW439.56 g/mol
LogP2.31
Rot. Bonds6

About ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43940528) has the molecular formula C19H25N3O5S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
PubChem CID43940528
Molecular FormulaC19H25N3O5S2
Molecular Weight439.56 g/mol
Exact Mass439.12
IUPAC Nameethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CC2CCCCC2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H25N3O5S2/c1-2-27-18(24)12-22-15-9-8-14(29(20,25)26)11-16(15)28-19(22)21-17(23)10-13-6-4-3-5-7-13/h8-9,11,13H,2-7,10,12H2,1H3,(H2,20,25,26)/b21-19-
InChIKeyNBYCVLDZJFKXDG-VZCXRCSSSA-N
XLogP2.31
TPSA120.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43940290
2-cyclohexyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983462
ethyl 2-[2-[2-(2,4-dimethylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 42524709
ethyl 2-[6-(2-cyclopentylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 43940769
ethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983634
methyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43939666
ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 98147121
ethyl 2-[2-[2-(4-phenylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43940554
ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 43940483
ethyl 2-[2-(2-naphthalen-2-ylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16849579
ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43940579
ethyl 2-[2-(2,6-difluorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 5084717

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 43940528) is ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CC2CCCCC2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is NBYCVLDZJFKXDG-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H25N3O5S2/c1-2-27-18(24)12-22-15-9-8-14(29(20,25)26)11-16(15)28-19(22)21-17(23)10-13-6-4-3-5-7-13/h8-9,11,13H,2-7,10,12H2,1H3,(H2,20,25,26)/b21-19-.
What are the key properties of ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 439.56 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).