[2-(2-phenylethenyl)-1,3-thiazol-4-yl] 2-[(4-methylphenyl)sulfonylamino]propanoate

C21H20N2O4S2 — CID 73456067

IUPAC[2-(2-phenylethenyl)-1,3-thiazol-4-yl] 2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NC(C)C(=O)Oc2csc(C=Cc3ccccc3)n2)cc1
InChIInChI=1S/C21H20N2O4S2/c1-15-8-11-18(12-9-15)29(25,26)23-16(2)21(24)27-19-14-28-20(22-19)13-10-17-6-4-3-5-7-17/h3-14,16,23H,1-2H3
InChIKeyGHSORNQUPKUZTP-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.89
Rot. Bonds7

About [2-(2-phenylethenyl)-1,3-thiazol-4-yl] 2-[(4-methylphenyl)sulfonylamino]propanoate

[2-(2-phenylethenyl)-1,3-thiazol-4-yl] 2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 73456067) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is [2-(2-phenylethenyl)-1,3-thiazol-4-yl] 2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(2-phenylethenyl)-1,3-thiazol-4-yl] 2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID73456067
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC Name[2-(2-phenylethenyl)-1,3-thiazol-4-yl] 2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NC(C)C(=O)Oc2csc(C=Cc3ccccc3)n2)cc1
InChIInChI=1S/C21H20N2O4S2/c1-15-8-11-18(12-9-15)29(25,26)23-16(2)21(24)27-19-14-28-20(22-19)13-10-17-6-4-3-5-7-17/h3-14,16,23H,1-2H3
InChIKeyGHSORNQUPKUZTP-UHFFFAOYSA-N
XLogP3.89
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-phenyl-1H-pyrrol-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 70493297
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
2-[(4-methylphenyl)sulfonylamino]-N-phenylpropanamide
CID 5205930
naphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 70347899
1H-indol-3-yl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 4227873
(E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid
CID 101455223
benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
CID 70157814
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 87040272
(2R)-2-(benzenesulfonamido)propanamide
CID 970705
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874

Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylethenyl)-1,3-thiazol-4-yl] 2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(2-phenylethenyl)-1,3-thiazol-4-yl] 2-[(4-methylphenyl)sulfonylamino]propanoate (CID 73456067) is [2-(2-phenylethenyl)-1,3-thiazol-4-yl] 2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(2-phenylethenyl)-1,3-thiazol-4-yl] 2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(2-phenylethenyl)-1,3-thiazol-4-yl] 2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NC(C)C(=O)Oc2csc(C=Cc3ccccc3)n2)cc1.
What is the InChIKey of [2-(2-phenylethenyl)-1,3-thiazol-4-yl] 2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is GHSORNQUPKUZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-15-8-11-18(12-9-15)29(25,26)23-16(2)21(24)27-19-14-28-20(22-19)13-10-17-6-4-3-5-7-17/h3-14,16,23H,1-2H3.
What are the key properties of [2-(2-phenylethenyl)-1,3-thiazol-4-yl] 2-[(4-methylphenyl)sulfonylamino]propanoate?
[2-(2-phenylethenyl)-1,3-thiazol-4-yl] 2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 428.54 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylethenyl)-1,3-thiazol-4-yl] 2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 73456067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).