[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

C20H18N2O5S2 — CID 3912736

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H18N2O5S2/c23-18(21-13-9-10-29(25,26)12-13)11-27-20(24)15-6-2-1-5-14(15)19-22-16-7-3-4-8-17(16)28-19/h1-8,13H,9-12H2,(H,21,23)
InChIKeyUZXWFXMLKLTHHA-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.42
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 3912736) has the molecular formula C20H18N2O5S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
PubChem CID3912736
Molecular FormulaC20H18N2O5S2
Molecular Weight430.51 g/mol
Exact Mass430.07
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H18N2O5S2/c23-18(21-13-9-10-29(25,26)12-13)11-27-20(24)15-6-2-1-5-14(15)19-22-16-7-3-4-8-17(16)28-19/h1-8,13H,9-12H2,(H,21,23)
InChIKeyUZXWFXMLKLTHHA-UHFFFAOYSA-N
XLogP2.42
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate with MolForge

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Related Compounds

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
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2361418
1,3-Benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2364925
[2-(2,6-Diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2385257
[2-(3-Methoxypropylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2413900
[2-(Ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2435855
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 3959653
[2-(2,3-Dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 5056165
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 5146020

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 3912736) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is O=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is UZXWFXMLKLTHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S2/c23-18(21-13-9-10-29(25,26)12-13)11-27-20(24)15-6-2-1-5-14(15)19-22-16-7-3-4-8-17(16)28-19/h1-8,13H,9-12H2,(H,21,23).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 430.51 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 3912736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).