ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]anilino)propanoate

C26H26N6O3S — CID 18412729

About ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]anilino)propanoate

ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]anilino)propanoate (PubChem CID 18412729) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]anilino)propanoate.

Molecular Properties

• Compound Name: ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]anilino)propanoate
• PubChem CID: 18412729
• Molecular Formula: C26H26N6O3S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.18
• IUPAC Name: ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]anilino)propanoate
• SMILES: [H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccc4)cnc3s2)cc1
• InChI: InChI=1S/C26H26N6O3S/c1-2-35-23(33)12-13-32(20-6-4-3-5-7-20)26(34)18-14-21-25(30-15-18)36-22(31-21)16-29-19-10-8-17(9-11-19)24(27)28/h3-11,14-15,29H,2,12-13,16H2,1H3,(H3,27,28)
• InChIKey: VYGDFLVKGPRFKI-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 134.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]anilino)propanoate?

The IUPAC name of ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]anilino)propanoate (CID 18412729) is ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]anilino)propanoate.

What is the SMILES notation for ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]anilino)propanoate?

The canonical SMILES for ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]anilino)propanoate is [H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccc4)cnc3s2)cc1.

What is the InChIKey of ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]anilino)propanoate?

The InChIKey is VYGDFLVKGPRFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-2-35-23(33)12-13-32(20-6-4-3-5-7-20)26(34)18-14-21-25(30-15-18)36-22(31-21)16-29-19-10-8-17(9-11-19)24(27)28/h3-11,14-15,29H,2,12-13,16H2,1H3,(H3,27,28).

What are the key properties of ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]anilino)propanoate?

ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]anilino)propanoate has a molecular weight of 502.60 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]anilino)propanoate is sourced from PubChem (CID 18412729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).