ethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate

C20H21N3O5S3 — CID 43983868

IUPACethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)CSc2ccccc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H21N3O5S3/c1-2-28-19(25)10-11-23-16-9-8-15(31(21,26)27)12-17(16)30-20(23)22-18(24)13-29-14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3,(H2,21,26,27)/b22-20-
InChIKeyVICYBUFBYUTZGK-XDOYNYLZSA-N
MW479.61 g/mol
LogP2.52
Rot. Bonds8

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

ethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (PubChem CID 43983868) has the molecular formula C20H21N3O5S3 and a molecular weight of 479.61 g/mol. Its IUPAC name is ethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
PubChem CID43983868
Molecular FormulaC20H21N3O5S3
Molecular Weight479.61 g/mol
Exact Mass479.06
IUPAC Nameethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)CSc2ccccc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H21N3O5S3/c1-2-28-19(25)10-11-23-16-9-8-15(31(21,26)27)12-17(16)30-20(23)22-18(24)13-29-14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3,(H2,21,26,27)/b22-20-
InChIKeyVICYBUFBYUTZGK-XDOYNYLZSA-N
XLogP2.52
TPSA120.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983668
methyl 3-[2-[2-(benzenesulfonyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983865
ethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983634
ethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983560
methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16805793
ethyl 2-[2-[2-(4-phenylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43940554
ethyl 2-[2-(2-naphthalen-2-ylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16849579
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]butanamide
CID 5054221
ethyl 3-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983606
ethyl 2-[2-[2-(2,4-dimethylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 42524709
methyl 3-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983611
ethyl 3-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983801

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (CID 43983868) is ethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)CSc2ccccc2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of ethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is VICYBUFBYUTZGK-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21N3O5S3/c1-2-28-19(25)10-11-23-16-9-8-15(31(21,26)27)12-17(16)30-20(23)22-18(24)13-29-14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3,(H2,21,26,27)/b22-20-.
What are the key properties of ethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?
ethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 479.61 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 43983868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).