[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C22H23N3O6S2 — CID 2087430

IUPAC[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H23N3O6S2/c26-20(15-31-22(27)10-9-21-24-18-3-1-2-4-19(18)32-21)23-16-5-7-17(8-6-16)33(28,29)25-11-13-30-14-12-25/h1-8H,9-15H2,(H,23,26)
InChIKeyIMJQUPMLNWQZAM-UHFFFAOYSA-N
MW489.58 g/mol
LogP2.43
Rot. Bonds8

About [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 2087430) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID2087430
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC Name[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H23N3O6S2/c26-20(15-31-22(27)10-9-21-24-18-3-1-2-4-19(18)32-21)23-16-5-7-17(8-6-16)33(28,29)25-11-13-30-14-12-25/h1-8H,9-15H2,(H,23,26)
InChIKeyIMJQUPMLNWQZAM-UHFFFAOYSA-N
XLogP2.43
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-quinolin-2-ylpropanoate
CID 43026610
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 43026583
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 41137905
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 23829287
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 2107481
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 29142216
N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9023744
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-benzamido-3-phenylpropanoate
CID 4265032
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2432476
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717653
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 5159053

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 2087430) is [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is IMJQUPMLNWQZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c26-20(15-31-22(27)10-9-21-24-18-3-1-2-4-19(18)32-21)23-16-5-7-17(8-6-16)33(28,29)25-11-13-30-14-12-25/h1-8H,9-15H2,(H,23,26).
What are the key properties of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 489.58 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 2087430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).