[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate

C22H23N3O5S2 — CID 24519817

IUPAC[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
SMILESO=C(CCC(=O)c1cccs1)NCCC(=O)OCC(=O)NCCc1nc2ccccc2s1
InChIInChI=1S/C22H23N3O5S2/c26-16(18-6-3-13-31-18)7-8-19(27)23-12-10-22(29)30-14-20(28)24-11-9-21-25-15-4-1-2-5-17(15)32-21/h1-6,13H,7-12,14H2,(H,23,27)(H,24,28)
InChIKeyHYIZCAJSBZIUEQ-UHFFFAOYSA-N
MW473.58 g/mol
LogP2.73
Rot. Bonds12

About [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate

[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate (PubChem CID 24519817) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate.

Molecular Properties

Compound Name[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
PubChem CID24519817
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC Name[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
SMILESO=C(CCC(=O)c1cccs1)NCCC(=O)OCC(=O)NCCc1nc2ccccc2s1
InChIInChI=1S/C22H23N3O5S2/c26-16(18-6-3-13-31-18)7-8-19(27)23-12-10-22(29)30-14-20(28)24-11-9-21-25-15-4-1-2-5-17(15)32-21/h1-6,13H,7-12,14H2,(H,23,27)(H,24,28)
InChIKeyHYIZCAJSBZIUEQ-UHFFFAOYSA-N
XLogP2.73
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7605159
[2-oxo-2-[2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]ethylamino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 16540287
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 40678703
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896108
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 86912815
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7603730
[2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 47012052
2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid
CID 123251133
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 24519809
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3445289
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
The IUPAC name of [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate (CID 24519817) is [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate.
What is the SMILES notation for [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
The canonical SMILES for [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate is O=C(CCC(=O)c1cccs1)NCCC(=O)OCC(=O)NCCc1nc2ccccc2s1.
What is the InChIKey of [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
The InChIKey is HYIZCAJSBZIUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c26-16(18-6-3-13-31-18)7-8-19(27)23-12-10-22(29)30-14-20(28)24-11-9-21-25-15-4-1-2-5-17(15)32-21/h1-6,13H,7-12,14H2,(H,23,27)(H,24,28).
What are the key properties of [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate has a molecular weight of 473.58 g/mol, XLogP of 2.73, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate is sourced from PubChem (CID 24519817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).