ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate

C22H23N3O6S2 — CID 110829557

IUPACethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NCC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc2c1
InChIInChI=1S/C22H23N3O6S2/c1-2-31-21(27)16-6-7-18-20(13-16)32-22(24-18)23-14-19(26)15-4-3-5-17(12-15)33(28,29)25-8-10-30-11-9-25/h3-7,12-13H,2,8-11,14H2,1H3,(H,23,24)
InChIKeyJNQIOZNYHPFBDG-UHFFFAOYSA-N
MW489.58 g/mol
LogP2.79
Rot. Bonds8

About ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 110829557) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID110829557
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC Nameethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NCC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc2c1
InChIInChI=1S/C22H23N3O6S2/c1-2-31-21(27)16-6-7-18-20(13-16)32-22(24-18)23-14-19(26)15-4-3-5-17(12-15)33(28,29)25-8-10-30-11-9-25/h3-7,12-13H,2,8-11,14H2,1H3,(H,23,24)
InChIKeyJNQIOZNYHPFBDG-UHFFFAOYSA-N
XLogP2.79
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 110828458
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
2-methylpropyl 4-methyl-2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 110829506
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone
CID 110829140
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829001
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone
CID 110829148
1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
CID 110829610
ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
CID 110825430
2-(2,6-dimethylanilino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824761
1-(3-morpholin-4-ylsulfonylphenyl)-2-(1,3-thiazol-2-ylamino)ethanone
CID 110824781
diethyl 5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 26874310
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829287

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate (CID 110829557) is ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NCC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc2c1.
What is the InChIKey of ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is JNQIOZNYHPFBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c1-2-31-21(27)16-6-7-18-20(13-16)32-22(24-18)23-14-19(26)15-4-3-5-17(12-15)33(28,29)25-8-10-30-11-9-25/h3-7,12-13H,2,8-11,14H2,1H3,(H,23,24).
What are the key properties of ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 110829557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).