[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

C22H23N3O6S2 — CID 55941569

IUPAC[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1
InChIInChI=1S/C22H23N3O6S2/c1-14-4-6-16(7-5-14)19-13-32-22(23-19)24-20(26)12-31-21(27)15(2)25-33(28,29)18-10-8-17(30-3)9-11-18/h4-11,13,15,25H,12H2,1-3H3,(H,23,24,26)/t15-/m0/s1
InChIKeyIUAXHZFWDDSQTI-HNNXBMFYSA-N
MW489.58 g/mol
LogP2.98
Rot. Bonds9

About [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (PubChem CID 55941569) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
PubChem CID55941569
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1
InChIInChI=1S/C22H23N3O6S2/c1-14-4-6-16(7-5-14)19-13-32-22(23-19)24-20(26)12-31-21(27)15(2)25-33(28,29)18-10-8-17(30-3)9-11-18/h4-11,13,15,25H,12H2,1-3H3,(H,23,24,26)/t15-/m0/s1
InChIKeyIUAXHZFWDDSQTI-HNNXBMFYSA-N
XLogP2.98
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 42463282
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55936393
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227676
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 21167941
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323630
[2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate
CID 16543581
N-[4-[4-(1-methoxypropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 155168802
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323714
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate
CID 155808446
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 23994526
4-(heptan-2-ylsulfamoyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 87722263
(2S)-3-(1,3-benzoxazol-2-ylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 155168953

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (CID 55941569) is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1.
What is the InChIKey of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The InChIKey is IUAXHZFWDDSQTI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c1-14-4-6-16(7-5-14)19-13-32-22(23-19)24-20(26)12-31-21(27)15(2)25-33(28,29)18-10-8-17(30-3)9-11-18/h4-11,13,15,25H,12H2,1-3H3,(H,23,24,26)/t15-/m0/s1.
What are the key properties of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate has a molecular weight of 489.58 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55941569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).