(2E,5S)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C33H30FI2N3O4S — CID 126092746

About (2E,5S)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126092746) has the molecular formula C33H30FI2N3O4S and a molecular weight of 837.49 g/mol. Its IUPAC name is (2E,5S)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126092746
• Molecular Formula: C33H30FI2N3O4S
• Molecular Weight: 837.49 g/mol
• Exact Mass: 837.00
• IUPAC Name: (2E,5S)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(I)c3OCc3ccccc3F)c(=O)n2[C@H]1c1ccccc1OC
• InChI: InChI=1S/C33H30FI2N3O4S/c1-5-38(6-2)32(41)28-19(3)37-33-39(29(28)23-12-8-10-14-26(23)42-4)31(40)27(44-33)16-21-15-22(35)17-25(36)30(21)43-18-20-11-7-9-13-24(20)34/h7-17,29H,5-6,18H2,1-4H3/b27-16+/t29-/m0/s1
• InChIKey: DOMSJDPLMRKENC-KEPJHFNWSA-N
• XLogP: 6.04
• TPSA: 73.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.49
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126092746) is (2E,5S)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(I)c3OCc3ccccc3F)c(=O)n2[C@H]1c1ccccc1OC.

What is the InChIKey of (2E,5S)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is DOMSJDPLMRKENC-KEPJHFNWSA-N. The full InChI is InChI=1S/C33H30FI2N3O4S/c1-5-38(6-2)32(41)28-19(3)37-33-39(29(28)23-12-8-10-14-26(23)42-4)31(40)27(44-33)16-21-15-22(35)17-25(36)30(21)43-18-20-11-7-9-13-24(20)34/h7-17,29H,5-6,18H2,1-4H3/b27-16+/t29-/m0/s1.

What are the key properties of (2E,5S)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5S)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 837.49 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-N,N-diethyl-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126092746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).