[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid

C21H23N3O5S2 — CID 24857572

IUPAC[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2cccc(O)c2)n1
InChIInChI=1S/C21H23N3O5S2/c1-2-16-13-30-21(22-16)19(23-20(26)12-15-4-3-5-18(25)10-15)11-14-6-8-17(9-7-14)24-31(27,28)29/h3-10,13,19,24-25H,2,11-12H2,1H3,(H,23,26)(H,27,28,29)/t19-/m0/s1
InChIKeyVUBRJZVWXOODGV-IBGZPJMESA-N
MW461.57 g/mol
LogP3.27
Rot. Bonds9

About [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid

[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid (PubChem CID 24857572) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
PubChem CID24857572
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2cccc(O)c2)n1
InChIInChI=1S/C21H23N3O5S2/c1-2-16-13-30-21(22-16)19(23-20(26)12-15-4-3-5-18(25)10-15)11-14-6-8-17(9-7-14)24-31(27,28)29/h3-10,13,19,24-25H,2,11-12H2,1H3,(H,23,26)(H,27,28,29)/t19-/m0/s1
InChIKeyVUBRJZVWXOODGV-IBGZPJMESA-N
XLogP3.27
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid (CID 24857572) is [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid is CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2cccc(O)c2)n1.
What is the InChIKey of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid?
The InChIKey is VUBRJZVWXOODGV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-2-16-13-30-21(22-16)19(23-20(26)12-15-4-3-5-18(25)10-15)11-14-6-8-17(9-7-14)24-31(27,28)29/h3-10,13,19,24-25H,2,11-12H2,1H3,(H,23,26)(H,27,28,29)/t19-/m0/s1.
What are the key properties of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid has a molecular weight of 461.57 g/mol, XLogP of 3.27, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24857572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).