2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-hydroxycyclopentyl]oxyiminoacetamide

C26H31N5O6S2 — CID 123762126

About 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-hydroxycyclopentyl]oxyiminoacetamide

2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-hydroxycyclopentyl]oxyiminoacetamide (PubChem CID 123762126) has the molecular formula C26H31N5O6S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-hydroxycyclopentyl]oxyiminoacetamide.

Molecular Properties

• Compound Name: 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-hydroxycyclopentyl]oxyiminoacetamide
• PubChem CID: 123762126
• Molecular Formula: C26H31N5O6S2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.17
• IUPAC Name: 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-hydroxycyclopentyl]oxyiminoacetamide
• SMILES: CN(C)CCOc1ccc2nc(NC(=O)C(=NO[C@@H]3CC[C@@H](O)C3)c3ccc(S(O)(O)C4=CC4)cc3)sc2n1
• InChI: InChI=1S/C26H31N5O6S2/c1-31(2)13-14-36-22-12-11-21-25(28-22)38-26(27-21)29-24(33)23(30-37-18-6-5-17(32)15-18)16-3-7-19(8-4-16)39(34,35)20-9-10-20/h3-4,7-9,11-12,17-18,32,34-35H,5-6,10,13-15H2,1-2H3,(H,27,29,33)/t17-,18-/m1/s1
• InChIKey: NCEXPJJHMIWLQC-QZTJIDSGSA-N
• XLogP: 4.30
• TPSA: 149.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-hydroxycyclopentyl]oxyiminoacetamide?

The IUPAC name of 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-hydroxycyclopentyl]oxyiminoacetamide (CID 123762126) is 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-hydroxycyclopentyl]oxyiminoacetamide.

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

The canonical SMILES for 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-hydroxycyclopentyl]oxyiminoacetamide is CN(C)CCOc1ccc2nc(NC(=O)C(=NO[C@@H]3CC[C@@H](O)C3)c3ccc(S(O)(O)C4=CC4)cc3)sc2n1.

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

The InChIKey is NCEXPJJHMIWLQC-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H31N5O6S2/c1-31(2)13-14-36-22-12-11-21-25(28-22)38-26(27-21)29-24(33)23(30-37-18-6-5-17(32)15-18)16-3-7-19(8-4-16)39(34,35)20-9-10-20/h3-4,7-9,11-12,17-18,32,34-35H,5-6,10,13-15H2,1-2H3,(H,27,29,33)/t17-,18-/m1/s1.

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

2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-hydroxycyclopentyl]oxyiminoacetamide has a molecular weight of 573.70 g/mol, XLogP of 4.30, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-hydroxycyclopentyl]oxyiminoacetamide is sourced from PubChem (CID 123762126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).