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

C22H23N3O6S2 — CID 4607406

IUPAC[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H23N3O6S2/c26-20(15-31-22(27)9-8-21-24-18-6-1-2-7-19(18)32-21)23-16-4-3-5-17(14-16)33(28,29)25-10-12-30-13-11-25/h1-7,14H,8-13,15H2,(H,23,26)
InChIKeyJIKLJNXBFHNYIH-UHFFFAOYSA-N
MW489.58 g/mol
LogP2.43
Rot. Bonds8

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

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 4607406) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID4607406
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H23N3O6S2/c26-20(15-31-22(27)9-8-21-24-18-6-1-2-7-19(18)32-21)23-16-4-3-5-17(14-16)33(28,29)25-10-12-30-13-11-25/h1-7,14H,8-13,15H2,(H,23,26)
InChIKeyJIKLJNXBFHNYIH-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-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2087430
4-(1,3-benzothiazol-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide
CID 2460718
[2-(2-Methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate
CID 2496606
2-[(5-chloro-1,3-benzothiazol-2-yl)thio]-N-[3-(4-morpholinylsulfonyl)phenyl]propanamide
CID 3409332
[2-[3-(Diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3555120
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3909303
2-(1,3-benzothiazol-2-ylthio)-N-[2-chloro-5-(4-morpholinylsulfonyl)phenyl]acetamide
CID 4392091
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 4678076
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 5977849
[2-(4-Acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2364121
1-Thiophen-2-ylsulfonyl-4-piperidinecarboxylic acid 1,3-benzothiazol-2-ylmethyl ester
CID 2999008
Ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate
CID 3241379

Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 4607406) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is O=C(COC(=O)CCc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is JIKLJNXBFHNYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c26-20(15-31-22(27)9-8-21-24-18-6-1-2-7-19(18)32-21)23-16-4-3-5-17(14-16)33(28,29)25-10-12-30-13-11-25/h1-7,14H,8-13,15H2,(H,23,26).
What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-(3-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-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 4607406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).