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

C21H23N3O5S2 — CID 66847772

IUPAC[2-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
SMILESCCc1csc(C(Cc2ccccc2NS(=O)(=O)O)NC(=O)Cc2cccc(O)c2)n1
InChIInChI=1S/C21H23N3O5S2/c1-2-16-13-30-21(22-16)19(23-20(26)11-14-6-5-8-17(25)10-14)12-15-7-3-4-9-18(15)24-31(27,28)29/h3-10,13,19,24-25H,2,11-12H2,1H3,(H,23,26)(H,27,28,29)
InChIKeyAVDMKPWIJWKTNI-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.27
Rot. Bonds9

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

[2-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid (PubChem CID 66847772) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is [2-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[2-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
PubChem CID66847772
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name[2-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
SMILESCCc1csc(C(Cc2ccccc2NS(=O)(=O)O)NC(=O)Cc2cccc(O)c2)n1
InChIInChI=1S/C21H23N3O5S2/c1-2-16-13-30-21(22-16)19(23-20(26)11-14-6-5-8-17(25)10-14)12-15-7-3-4-9-18(15)24-31(27,28)29/h3-10,13,19,24-25H,2,11-12H2,1H3,(H,23,26)(H,27,28,29)
InChIKeyAVDMKPWIJWKTNI-UHFFFAOYSA-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 [2-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid?
The IUPAC name of [2-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid (CID 66847772) is [2-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [2-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [2-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid is CCc1csc(C(Cc2ccccc2NS(=O)(=O)O)NC(=O)Cc2cccc(O)c2)n1.
What is the InChIKey of [2-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid?
The InChIKey is AVDMKPWIJWKTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-2-16-13-30-21(22-16)19(23-20(26)11-14-6-5-8-17(25)10-14)12-15-7-3-4-9-18(15)24-31(27,28)29/h3-10,13,19,24-25H,2,11-12H2,1H3,(H,23,26)(H,27,28,29).
What are the key properties of [2-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid?
[2-[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 [2-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 66847772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).