1-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]-4-[[(5-phenylthiophen-2-yl)-sulfinoamino]methyl]triazole

C23H22FN5O5S2 — CID 175485886

About 1-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]-4-[[(5-phenylthiophen-2-yl)-sulfinoamino]methyl]triazole

1-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]-4-[[(5-phenylthiophen-2-yl)-sulfinoamino]methyl]triazole (PubChem CID 175485886) has the molecular formula C23H22FN5O5S2 and a molecular weight of 531.59 g/mol. Its IUPAC name is 1-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]-4-[[(5-phenylthiophen-2-yl)-sulfinoamino]methyl]triazole.

Molecular Properties

• Compound Name: 1-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]-4-[[(5-phenylthiophen-2-yl)-sulfinoamino]methyl]triazole
• PubChem CID: 175485886
• Molecular Formula: C23H22FN5O5S2
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.10
• IUPAC Name: 1-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]-4-[[(5-phenylthiophen-2-yl)-sulfinoamino]methyl]triazole
• SMILES: O=C(C[C@H](Cc1ccc(O)c(F)c1)n1cc(CN(c2ccc(-c3ccccc3)s2)S(=O)O)nn1)NO
• InChI: InChI=1S/C23H22FN5O5S2/c24-19-11-15(6-7-20(19)30)10-18(12-22(31)26-32)28-13-17(25-27-28)14-29(36(33)34)23-9-8-21(35-23)16-4-2-1-3-5-16/h1-9,11,13,18,30,32H,10,12,14H2,(H,26,31)(H,33,34)/t18-/m0/s1
• InChIKey: WOWLUEAOYDOIMT-SFHVURJKSA-N
• XLogP: 3.67
• TPSA: 140.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]-4-[[(5-phenylthiophen-2-yl)-sulfinoamino]methyl]triazole?

The IUPAC name of 1-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]-4-[[(5-phenylthiophen-2-yl)-sulfinoamino]methyl]triazole (CID 175485886) is 1-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]-4-[[(5-phenylthiophen-2-yl)-sulfinoamino]methyl]triazole.

What is the SMILES notation for 1-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]-4-[[(5-phenylthiophen-2-yl)-sulfinoamino]methyl]triazole?

The canonical SMILES for 1-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]-4-[[(5-phenylthiophen-2-yl)-sulfinoamino]methyl]triazole is O=C(C[C@H](Cc1ccc(O)c(F)c1)n1cc(CN(c2ccc(-c3ccccc3)s2)S(=O)O)nn1)NO.

What is the InChIKey of 1-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]-4-[[(5-phenylthiophen-2-yl)-sulfinoamino]methyl]triazole?

The InChIKey is WOWLUEAOYDOIMT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22FN5O5S2/c24-19-11-15(6-7-20(19)30)10-18(12-22(31)26-32)28-13-17(25-27-28)14-29(36(33)34)23-9-8-21(35-23)16-4-2-1-3-5-16/h1-9,11,13,18,30,32H,10,12,14H2,(H,26,31)(H,33,34)/t18-/m0/s1.

What are the key properties of 1-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]-4-[[(5-phenylthiophen-2-yl)-sulfinoamino]methyl]triazole?

1-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]-4-[[(5-phenylthiophen-2-yl)-sulfinoamino]methyl]triazole has a molecular weight of 531.59 g/mol, XLogP of 3.67, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]-4-[[(5-phenylthiophen-2-yl)-sulfinoamino]methyl]triazole is sourced from PubChem (CID 175485886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).