2-(2-methoxyethyl)-1-[4-[5-[[(6E)-3-(methylamino)-2-nitro-5,8-dioxo-2H-1,4-dioxocin-3-yl]amino]pentyl]-1,3-thiazol-2-yl]guanidine

C19H29N7O7S — CID 88701061

About 2-(2-methoxyethyl)-1-[4-[5-[[(6E)-3-(methylamino)-2-nitro-5,8-dioxo-2H-1,4-dioxocin-3-yl]amino]pentyl]-1,3-thiazol-2-yl]guanidine

2-(2-methoxyethyl)-1-[4-[5-[[(6E)-3-(methylamino)-2-nitro-5,8-dioxo-2H-1,4-dioxocin-3-yl]amino]pentyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 88701061) has the molecular formula C19H29N7O7S and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1-[4-[5-[[(6E)-3-(methylamino)-2-nitro-5,8-dioxo-2H-1,4-dioxocin-3-yl]amino]pentyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

• Compound Name: 2-(2-methoxyethyl)-1-[4-[5-[[(6E)-3-(methylamino)-2-nitro-5,8-dioxo-2H-1,4-dioxocin-3-yl]amino]pentyl]-1,3-thiazol-2-yl]guanidine
• PubChem CID: 88701061
• Molecular Formula: C19H29N7O7S
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.18
• IUPAC Name: 2-(2-methoxyethyl)-1-[4-[5-[[(6E)-3-(methylamino)-2-nitro-5,8-dioxo-2H-1,4-dioxocin-3-yl]amino]pentyl]-1,3-thiazol-2-yl]guanidine
• SMILES: CNC1(NCCCCCc2csc(N/C(N)=N/CCOC)n2)OC(=O)/C=C\C(=O)OC1[N+](=O)[O-]
• InChI: InChI=1S/C19H29N7O7S/c1-21-19(16(26(29)30)32-14(27)7-8-15(28)33-19)23-9-5-3-4-6-13-12-34-18(24-13)25-17(20)22-10-11-31-2/h7-8,12,16,21,23H,3-6,9-11H2,1-2H3,(H3,20,22,24,25)/b8-7-
• InChIKey: DGVUEFXYADTTFY-FPLPWBNLSA-N
• XLogP: -0.05
• TPSA: 192.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-1-[4-[5-[[(6E)-3-(methylamino)-2-nitro-5,8-dioxo-2H-1,4-dioxocin-3-yl]amino]pentyl]-1,3-thiazol-2-yl]guanidine?

The IUPAC name of 2-(2-methoxyethyl)-1-[4-[5-[[(6E)-3-(methylamino)-2-nitro-5,8-dioxo-2H-1,4-dioxocin-3-yl]amino]pentyl]-1,3-thiazol-2-yl]guanidine (CID 88701061) is 2-(2-methoxyethyl)-1-[4-[5-[[(6E)-3-(methylamino)-2-nitro-5,8-dioxo-2H-1,4-dioxocin-3-yl]amino]pentyl]-1,3-thiazol-2-yl]guanidine.

What is the SMILES notation for 2-(2-methoxyethyl)-1-[4-[5-[[(6E)-3-(methylamino)-2-nitro-5,8-dioxo-2H-1,4-dioxocin-3-yl]amino]pentyl]-1,3-thiazol-2-yl]guanidine?

The canonical SMILES for 2-(2-methoxyethyl)-1-[4-[5-[[(6E)-3-(methylamino)-2-nitro-5,8-dioxo-2H-1,4-dioxocin-3-yl]amino]pentyl]-1,3-thiazol-2-yl]guanidine is CNC1(NCCCCCc2csc(N/C(N)=N/CCOC)n2)OC(=O)/C=C\C(=O)OC1[N+](=O)[O-].

What is the InChIKey of 2-(2-methoxyethyl)-1-[4-[5-[[(6E)-3-(methylamino)-2-nitro-5,8-dioxo-2H-1,4-dioxocin-3-yl]amino]pentyl]-1,3-thiazol-2-yl]guanidine?

The InChIKey is DGVUEFXYADTTFY-FPLPWBNLSA-N. The full InChI is InChI=1S/C19H29N7O7S/c1-21-19(16(26(29)30)32-14(27)7-8-15(28)33-19)23-9-5-3-4-6-13-12-34-18(24-13)25-17(20)22-10-11-31-2/h7-8,12,16,21,23H,3-6,9-11H2,1-2H3,(H3,20,22,24,25)/b8-7-.

What are the key properties of 2-(2-methoxyethyl)-1-[4-[5-[[(6E)-3-(methylamino)-2-nitro-5,8-dioxo-2H-1,4-dioxocin-3-yl]amino]pentyl]-1,3-thiazol-2-yl]guanidine?

2-(2-methoxyethyl)-1-[4-[5-[[(6E)-3-(methylamino)-2-nitro-5,8-dioxo-2H-1,4-dioxocin-3-yl]amino]pentyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 499.55 g/mol, XLogP of -0.05, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethyl)-1-[4-[5-[[(6E)-3-(methylamino)-2-nitro-5,8-dioxo-2H-1,4-dioxocin-3-yl]amino]pentyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 88701061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).