[2-(benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C18H15N3O4S — CID 2107643

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)NC(=O)NCc1ccccc1
InChIInChI=1S/C18H15N3O4S/c22-16(21-18(24)19-9-12-4-2-1-3-5-12)10-25-17(23)13-6-7-14-15(8-13)26-11-20-14/h1-8,11H,9-10H2,(H2,19,21,22,24)
InChIKeyOZDOUBOHEXMVBW-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.48
Rot. Bonds5

About [2-(benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-(benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2107643) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID2107643
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)NC(=O)NCc1ccccc1
InChIInChI=1S/C18H15N3O4S/c22-16(21-18(24)19-9-12-4-2-1-3-5-12)10-25-17(23)13-6-7-14-15(8-13)26-11-20-14/h1-8,11H,9-10H2,(H2,19,21,22,24)
InChIKeyOZDOUBOHEXMVBW-UHFFFAOYSA-N
XLogP2.48
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
1,3-Benzothiazol-2-ylmethyl 4-aminobenzoate
CID 2128671
(2-Acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
[2-Oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597009
[2-(2-Chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597030
[2-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 4784466
Methyl 2-[({[2-oxo-2-(2-oxo-2-phenylethoxy)ethyl]sulfanyl}acetyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3668243
2-[[Cyclohexyl(oxo)methyl]amino]-1,3-benzothiazole-6-carboxylic acid methyl ester
CID 1079141
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate
CID 2092993
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2112396
1,3-Benzothiazole-6-carboxylic acid [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] ester
CID 2481957

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 2107643) is [2-(benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is O=C(COC(=O)c1ccc2ncsc2c1)NC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is OZDOUBOHEXMVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c22-16(21-18(24)19-9-12-4-2-1-3-5-12)10-25-17(23)13-6-7-14-15(8-13)26-11-20-14/h1-8,11H,9-10H2,(H2,19,21,22,24).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-(benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 369.40 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2107643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).