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

C25H22N4O4S4 — CID 58416266

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

[4-[(2S)-2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (PubChem CID 58416266) has the molecular formula C25H22N4O4S4 and a molecular weight of 570.74 g/mol. Its IUPAC name is [4-[(2S)-2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: [4-[(2S)-2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
• PubChem CID: 58416266
• Molecular Formula: C25H22N4O4S4
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.05
• IUPAC Name: [4-[(2S)-2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
• SMILES: O=S(=O)(O)Nc1ccc(C[C@H](Nc2nc(-c3cccc(CO)c3)cs2)c2csc(-c3cccs3)n2)cc1
• InChI: InChI=1S/C25H22N4O4S4/c30-13-17-3-1-4-18(11-17)21-14-36-25(28-21)27-20(22-15-35-24(26-22)23-5-2-10-34-23)12-16-6-8-19(9-7-16)29-37(31,32)33/h1-11,14-15,20,29-30H,12-13H2,(H,27,28)(H,31,32,33)/t20-/m0/s1
• InChIKey: DIUINLHMVLQMKA-FQEVSTJZSA-N
• XLogP: 6.10
• TPSA: 124.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

The IUPAC name of [4-[(2S)-2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (CID 58416266) is [4-[(2S)-2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.

What is the SMILES notation for [4-[(2S)-2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

The canonical SMILES for [4-[(2S)-2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is O=S(=O)(O)Nc1ccc(C[C@H](Nc2nc(-c3cccc(CO)c3)cs2)c2csc(-c3cccs3)n2)cc1.

What is the InChIKey of [4-[(2S)-2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

The InChIKey is DIUINLHMVLQMKA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22N4O4S4/c30-13-17-3-1-4-18(11-17)21-14-36-25(28-21)27-20(22-15-35-24(26-22)23-5-2-10-34-23)12-16-6-8-19(9-7-16)29-37(31,32)33/h1-11,14-15,20,29-30H,12-13H2,(H,27,28)(H,31,32,33)/t20-/m0/s1.

What are the key properties of [4-[(2S)-2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

[4-[(2S)-2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 570.74 g/mol, XLogP of 6.10, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 58416266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).