1,3-benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate

C19H20N2O4S2 — CID 2361462

IUPAC1,3-benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCc2nc3ccccc3s2)c1
InChIInChI=1S/C19H20N2O4S2/c1-3-21(4-2)27(23,24)15-9-7-8-14(12-15)19(22)25-13-18-20-16-10-5-6-11-17(16)26-18/h5-12H,3-4,13H2,1-2H3
InChIKeyJIFRGFMVLZEULU-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.68
Rot. Bonds7

About 1,3-benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate

1,3-benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate (PubChem CID 2361462) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate
PubChem CID2361462
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCc2nc3ccccc3s2)c1
InChIInChI=1S/C19H20N2O4S2/c1-3-21(4-2)27(23,24)15-9-7-8-14(12-15)19(22)25-13-18-20-16-10-5-6-11-17(16)26-18/h5-12H,3-4,13H2,1-2H3
InChIKeyJIFRGFMVLZEULU-UHFFFAOYSA-N
XLogP3.68
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-Benzothiazol-2-ylmethyl 4-aminobenzoate
CID 2128671
methyl 2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium-5-carboxylate
CID 44401739
Tert-butyl 4-[2-[1-benzylsulfonyl-2-oxo-2-(2-sulfamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzoate
CID 89967536
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2112396
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338024
4-(Diethylsulfamoyl)benzoic acid [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ester
CID 2353548
1,3-Benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2364925
(2-Phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate
CID 2386763
4-[3-[5-(1,3-Benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine
CID 2401066
3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 2545651
1,3-Benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2997545
Benzo[d]thiazol-2-ylmethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 4425567

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate (CID 2361462) is 1,3-benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)OCc2nc3ccccc3s2)c1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate?
The InChIKey is JIFRGFMVLZEULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-3-21(4-2)27(23,24)15-9-7-8-14(12-15)19(22)25-13-18-20-16-10-5-6-11-17(16)26-18/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate?
1,3-benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate has a molecular weight of 404.51 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2361462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).