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

C22H25N3O5S2 — CID 24857470

IUPAC[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2ccccc2OC)n1
InChIInChI=1S/C22H25N3O5S2/c1-3-17-14-31-22(23-17)19(12-15-8-10-18(11-9-15)25-32(27,28)29)24-21(26)13-16-6-4-5-7-20(16)30-2/h4-11,14,19,25H,3,12-13H2,1-2H3,(H,24,26)(H,27,28,29)/t19-/m0/s1
InChIKeyFZLZQVMBGLZHJE-IBGZPJMESA-N
MW475.59 g/mol
LogP3.57
Rot. Bonds10

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

[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid (PubChem CID 24857470) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
PubChem CID24857470
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC Name[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2ccccc2OC)n1
InChIInChI=1S/C22H25N3O5S2/c1-3-17-14-31-22(23-17)19(12-15-8-10-18(11-9-15)25-32(27,28)29)24-21(26)13-16-6-4-5-7-20(16)30-2/h4-11,14,19,25H,3,12-13H2,1-2H3,(H,24,26)(H,27,28,29)/t19-/m0/s1
InChIKeyFZLZQVMBGLZHJE-IBGZPJMESA-N
XLogP3.57
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.57
H-Bond Donors ≤ 53
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-(2-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid (CID 24857470) is [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid is CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2ccccc2OC)n1.
What is the InChIKey of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid?
The InChIKey is FZLZQVMBGLZHJE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-3-17-14-31-22(23-17)19(12-15-8-10-18(11-9-15)25-32(27,28)29)24-21(26)13-16-6-4-5-7-20(16)30-2/h4-11,14,19,25H,3,12-13H2,1-2H3,(H,24,26)(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-(2-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid has a molecular weight of 475.59 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 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-(2-methoxyphenyl)acetyl]amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24857470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).