methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

C20H21N3O5S3 — CID 16805793

IUPACmethyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H21N3O5S3/c1-28-19(25)13-23-16-10-9-15(31(21,26)27)12-17(16)30-20(23)22-18(24)8-5-11-29-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H2,21,26,27)/b22-20-
InChIKeyDNJWJOOHXBLEMV-XDOYNYLZSA-N
MW479.61 g/mol
LogP2.52
Rot. Bonds8

About methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 16805793) has the molecular formula C20H21N3O5S3 and a molecular weight of 479.61 g/mol. Its IUPAC name is methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
PubChem CID16805793
Molecular FormulaC20H21N3O5S3
Molecular Weight479.61 g/mol
Exact Mass479.06
IUPAC Namemethyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H21N3O5S3/c1-28-19(25)13-23-16-10-9-15(31(21,26)27)12-17(16)30-20(23)22-18(24)8-5-11-29-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H2,21,26,27)/b22-20-
InChIKeyDNJWJOOHXBLEMV-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-methoxy-2-oxoethyl)-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazole-6-carboxylate
CID 25406075
methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 25406084
methyl 2-[2-[4-(4-chlorophenyl)sulfanylbutanoylimino]-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 25406721
methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 25406163
methyl 3-(2-methoxy-2-oxoethyl)-2-[4-(4-methylphenyl)sulfanylbutanoylimino]-1,3-benzothiazole-6-carboxylate
CID 41086243
ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-phenylsulfanylpropanoylimino)-1,3-benzothiazole-6-carboxylate
CID 4189971
methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25406532
ethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983868
methyl 2-[2-(naphthalene-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4283297
methyl 2-[2-[2-(4-propan-2-ylsulfanylphenyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16838934
methyl 3-[2-[2-(benzenesulfonyl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983865
methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42523489

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 16805793) is methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is DNJWJOOHXBLEMV-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21N3O5S3/c1-28-19(25)13-23-16-10-9-15(31(21,26)27)12-17(16)30-20(23)22-18(24)8-5-11-29-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H2,21,26,27)/b22-20-.
What are the key properties of methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate 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 methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16805793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).