2-[[2-[5-(2-methoxyethoxy)-7-[methyl-(methylidene-oxo-pyridin-2-yl-λ6-sulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]methyl-methylamino]ethanol

C25H33N5O4S2 — CID 87420225

About 2-[[2-[5-(2-methoxyethoxy)-7-[methyl-(methylidene-oxo-pyridin-2-yl-λ6-sulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]methyl-methylamino]ethanol

2-[[2-[5-(2-methoxyethoxy)-7-[methyl-(methylidene-oxo-pyridin-2-yl-λ6-sulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]methyl-methylamino]ethanol (PubChem CID 87420225) has the molecular formula C25H33N5O4S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is 2-[[2-[5-(2-methoxyethoxy)-7-[methyl-(methylidene-oxo-pyridin-2-yl-λ6-sulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]methyl-methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[2-[5-(2-methoxyethoxy)-7-[methyl-(methylidene-oxo-pyridin-2-yl-λ6-sulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]methyl-methylamino]ethanol
• PubChem CID: 87420225
• Molecular Formula: C25H33N5O4S2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.20
• IUPAC Name: 2-[[2-[5-(2-methoxyethoxy)-7-[methyl-(methylidene-oxo-pyridin-2-yl-λ6-sulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]methyl-methylamino]ethanol
• SMILES: C=S(=O)(c1ccccn1)N(C)c1cc(OCCOC)cc2cc(C3=NCC(CN(C)CCO)S3)[nH]c12
• InChI: InChI=1S/C25H33N5O4S2/c1-29(9-10-31)17-20-16-27-25(35-20)21-14-18-13-19(34-12-11-33-3)15-22(24(18)28-21)30(2)36(4,32)23-7-5-6-8-26-23/h5-8,13-15,20,28,31H,4,9-12,16-17H2,1-3H3
• InChIKey: AYOGCLDIYIBPOT-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 103.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(2-methoxyethoxy)-7-[methyl-(methylidene-oxo-pyridin-2-yl-λ6-sulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]methyl-methylamino]ethanol?

The IUPAC name of 2-[[2-[5-(2-methoxyethoxy)-7-[methyl-(methylidene-oxo-pyridin-2-yl-λ6-sulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]methyl-methylamino]ethanol (CID 87420225) is 2-[[2-[5-(2-methoxyethoxy)-7-[methyl-(methylidene-oxo-pyridin-2-yl-λ6-sulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]methyl-methylamino]ethanol.

What is the SMILES notation for 2-[[2-[5-(2-methoxyethoxy)-7-[methyl-(methylidene-oxo-pyridin-2-yl-λ6-sulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]methyl-methylamino]ethanol?

The canonical SMILES for 2-[[2-[5-(2-methoxyethoxy)-7-[methyl-(methylidene-oxo-pyridin-2-yl-λ6-sulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]methyl-methylamino]ethanol is C=S(=O)(c1ccccn1)N(C)c1cc(OCCOC)cc2cc(C3=NCC(CN(C)CCO)S3)[nH]c12.

What is the InChIKey of 2-[[2-[5-(2-methoxyethoxy)-7-[methyl-(methylidene-oxo-pyridin-2-yl-λ6-sulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]methyl-methylamino]ethanol?

The InChIKey is AYOGCLDIYIBPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4S2/c1-29(9-10-31)17-20-16-27-25(35-20)21-14-18-13-19(34-12-11-33-3)15-22(24(18)28-21)30(2)36(4,32)23-7-5-6-8-26-23/h5-8,13-15,20,28,31H,4,9-12,16-17H2,1-3H3.

What are the key properties of 2-[[2-[5-(2-methoxyethoxy)-7-[methyl-(methylidene-oxo-pyridin-2-yl-λ6-sulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]methyl-methylamino]ethanol?

2-[[2-[5-(2-methoxyethoxy)-7-[methyl-(methylidene-oxo-pyridin-2-yl-λ6-sulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]methyl-methylamino]ethanol has a molecular weight of 531.70 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-(2-methoxyethoxy)-7-[methyl-(methylidene-oxo-pyridin-2-yl-λ6-sulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]methyl-methylamino]ethanol is sourced from PubChem (CID 87420225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).