1-ethyl-N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide

C29H22F2N6O4S — CID 137256217

About 1-ethyl-N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide

1-ethyl-N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 137256217) has the molecular formula C29H22F2N6O4S and a molecular weight of 588.60 g/mol. Its IUPAC name is 1-ethyl-N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
• PubChem CID: 137256217
• Molecular Formula: C29H22F2N6O4S
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.14
• IUPAC Name: 1-ethyl-N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
• SMILES: [H]/N=C/C=C1\NC=C(c2cscn2)C=C1Oc1ccc(NC(=O)c2cn(CC)c(=O)n(-c3ccc(F)cc3)c2=O)cc1F
• InChI: InChI=1S/C29H22F2N6O4S/c1-2-36-14-21(28(39)37(29(36)40)20-6-3-18(30)4-7-20)27(38)35-19-5-8-25(22(31)12-19)41-26-11-17(24-15-42-16-34-24)13-33-23(26)9-10-32/h3-16,32-33H,2H2,1H3,(H,35,38)/b23-9-,32-10+
• InChIKey: LMOLWKZQDVUDIM-YDGGBOHBSA-N
• XLogP: 4.45
• TPSA: 131.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.60
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?

The IUPAC name of 1-ethyl-N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide (CID 137256217) is 1-ethyl-N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide.

What is the SMILES notation for 1-ethyl-N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?

The canonical SMILES for 1-ethyl-N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide is [H]/N=C/C=C1\NC=C(c2cscn2)C=C1Oc1ccc(NC(=O)c2cn(CC)c(=O)n(-c3ccc(F)cc3)c2=O)cc1F.

What is the InChIKey of 1-ethyl-N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?

The InChIKey is LMOLWKZQDVUDIM-YDGGBOHBSA-N. The full InChI is InChI=1S/C29H22F2N6O4S/c1-2-36-14-21(28(39)37(29(36)40)20-6-3-18(30)4-7-20)27(38)35-19-5-8-25(22(31)12-19)41-26-11-17(24-15-42-16-34-24)13-33-23(26)9-10-32/h3-16,32-33H,2H2,1H3,(H,35,38)/b23-9-,32-10+.

What are the key properties of 1-ethyl-N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?

1-ethyl-N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 588.60 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-(1,3-thiazol-4-yl)-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 137256217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).