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

C23H21N3O5S2 — CID 16849579

IUPACethyl 2-[2-(2-naphthalen-2-ylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc3ccccc3c2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C23H21N3O5S2/c1-2-31-22(28)14-26-19-10-9-18(33(24,29)30)13-20(19)32-23(26)25-21(27)12-15-7-8-16-5-3-4-6-17(16)11-15/h3-11,13H,2,12,14H2,1H3,(H2,24,29,30)/b25-23-
InChIKeyVCKAHUUSKUVDDO-BZZOAKBMSA-N
MW483.57 g/mol
LogP2.74
Rot. Bonds6

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

ethyl 2-[2-(2-naphthalen-2-ylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 16849579) has the molecular formula C23H21N3O5S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl 2-[2-(2-naphthalen-2-ylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-naphthalen-2-ylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
PubChem CID16849579
Molecular FormulaC23H21N3O5S2
Molecular Weight483.57 g/mol
Exact Mass483.09
IUPAC Nameethyl 2-[2-(2-naphthalen-2-ylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc3ccccc3c2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C23H21N3O5S2/c1-2-31-22(28)14-26-19-10-9-18(33(24,29)30)13-20(19)32-23(26)25-21(27)12-15-7-8-16-5-3-4-6-17(16)11-15/h3-11,13H,2,12,14H2,1H3,(H2,24,29,30)/b25-23-
InChIKeyVCKAHUUSKUVDDO-BZZOAKBMSA-N
XLogP2.74
TPSA120.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16849582
ethyl 2-[2-[2-(4-phenylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43940554
ethyl 2-[2-[2-(2,4-dimethylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 42524709
methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4283297
ethyl 2-[6-chloro-2-[2-(4-ethylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42522944
ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43940528
ethyl 2-[6-ethoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16838232
ethyl 2-[2-(2,6-difluorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 5084717
ethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983868
ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4671221
ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 42524515
methyl 2-[2-[2-(4-propan-2-ylsulfanylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16838934

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-naphthalen-2-ylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-naphthalen-2-ylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 16849579) is ethyl 2-[2-(2-naphthalen-2-ylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-naphthalen-2-ylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-naphthalen-2-ylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc3ccccc3c2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of ethyl 2-[2-(2-naphthalen-2-ylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is VCKAHUUSKUVDDO-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H21N3O5S2/c1-2-31-22(28)14-26-19-10-9-18(33(24,29)30)13-20(19)32-23(26)25-21(27)12-15-7-8-16-5-3-4-6-17(16)11-15/h3-11,13H,2,12,14H2,1H3,(H2,24,29,30)/b25-23-.
What are the key properties of ethyl 2-[2-(2-naphthalen-2-ylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(2-naphthalen-2-ylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 483.57 g/mol, XLogP of 2.74, 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-naphthalen-2-ylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16849579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).