2-[4-[dihydroxy-(2-oxoethylamino)-λ4-sulfanyl]phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C21H23N5O7S2 — CID 123932735

About 2-[4-[dihydroxy-(2-oxoethylamino)-λ4-sulfanyl]phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

2-[4-[dihydroxy-(2-oxoethylamino)-λ4-sulfanyl]phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 123932735) has the molecular formula C21H23N5O7S2 and a molecular weight of 521.58 g/mol. Its IUPAC name is 2-[4-[dihydroxy-(2-oxoethylamino)-λ4-sulfanyl]phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

• Compound Name: 2-[4-[dihydroxy-(2-oxoethylamino)-λ4-sulfanyl]phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• PubChem CID: 123932735
• Molecular Formula: C21H23N5O7S2
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.10
• IUPAC Name: 2-[4-[dihydroxy-(2-oxoethylamino)-λ4-sulfanyl]phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• SMILES: COc1ccc2nc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(O)(O)NCC=O)cc3)sc2n1
• InChI: InChI=1S/C21H23N5O7S2/c1-31-17-7-6-16-20(24-17)34-21(23-16)25-19(28)18(26-33-14-8-11-32-12-14)13-2-4-15(5-3-13)35(29,30)22-9-10-27/h2-7,10,14,22,29-30H,8-9,11-12H2,1H3,(H,23,25,28)/t14-/m1/s1
• InChIKey: TZORKTBDORFHIL-CQSZACIVSA-N
• XLogP: 2.66
• TPSA: 164.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[dihydroxy-(2-oxoethylamino)-λ4-sulfanyl]phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The IUPAC name of 2-[4-[dihydroxy-(2-oxoethylamino)-λ4-sulfanyl]phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 123932735) is 2-[4-[dihydroxy-(2-oxoethylamino)-λ4-sulfanyl]phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

What is the SMILES notation for 2-[4-[dihydroxy-(2-oxoethylamino)-λ4-sulfanyl]phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The canonical SMILES for 2-[4-[dihydroxy-(2-oxoethylamino)-λ4-sulfanyl]phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is COc1ccc2nc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(O)(O)NCC=O)cc3)sc2n1.

What is the InChIKey of 2-[4-[dihydroxy-(2-oxoethylamino)-λ4-sulfanyl]phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The InChIKey is TZORKTBDORFHIL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N5O7S2/c1-31-17-7-6-16-20(24-17)34-21(23-16)25-19(28)18(26-33-14-8-11-32-12-14)13-2-4-15(5-3-13)35(29,30)22-9-10-27/h2-7,10,14,22,29-30H,8-9,11-12H2,1H3,(H,23,25,28)/t14-/m1/s1.

What are the key properties of 2-[4-[dihydroxy-(2-oxoethylamino)-λ4-sulfanyl]phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

2-[4-[dihydroxy-(2-oxoethylamino)-λ4-sulfanyl]phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 521.58 g/mol, XLogP of 2.66, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[dihydroxy-(2-oxoethylamino)-λ4-sulfanyl]phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 123932735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).