(2E,5R)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C27H27BrIN3O5S — CID 126110653

About (2E,5R)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126110653) has the molecular formula C27H27BrIN3O5S and a molecular weight of 712.40 g/mol. Its IUPAC name is (2E,5R)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126110653
• Molecular Formula: C27H27BrIN3O5S
• Molecular Weight: 712.40 g/mol
• Exact Mass: 710.99
• IUPAC Name: (2E,5R)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-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(Br)cc(I)c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C27H27BrIN3O5S/c1-6-31(7-2)26(35)22-14(3)30-27-32(23(22)18-13-17(36-4)8-9-20(18)37-5)25(34)21(38-27)11-15-10-16(28)12-19(29)24(15)33/h8-13,23,33H,6-7H2,1-5H3/b21-11+/t23-/m1/s1
• InChIKey: CSXDDZGNJHZASA-YLVTVWEBSA-N
• XLogP: 4.19
• TPSA: 93.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.40
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126110653) is (2E,5R)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-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(Br)cc(I)c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC.

What is the InChIKey of (2E,5R)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is CSXDDZGNJHZASA-YLVTVWEBSA-N. The full InChI is InChI=1S/C27H27BrIN3O5S/c1-6-31(7-2)26(35)22-14(3)30-27-32(23(22)18-13-17(36-4)8-9-20(18)37-5)25(34)21(38-27)11-15-10-16(28)12-19(29)24(15)33/h8-13,23,33H,6-7H2,1-5H3/b21-11+/t23-/m1/s1.

What are the key properties of (2E,5R)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 712.40 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126110653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).