(2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

About (2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126092347) has the molecular formula C28H21BrIN3O4S and a molecular weight of 702.37 g/mol. Its IUPAC name is (2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	(2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID	126092347
Molecular Formula	C28H21BrIN3O4S
Molecular Weight	702.37 g/mol
Exact Mass	700.95
IUPAC Name	(2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILES	COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Br)cc(I)c4O)c(=O)n32)cc1
InChI	InChI=1S/C28H21BrIN3O4S/c1-15-23(26(35)32-19-6-4-3-5-7-19)24(16-8-10-20(37-2)11-9-16)33-27(36)22(38-28(33)31-15)13-17-12-18(29)14-21(30)25(17)34/h3-14,24,34H,1-2H3,(H,32,35)/b22-13+/t24-/m0/s1
InChIKey	UGMBGVMJSXBBCN-JGTYQCAFSA-N
XLogP	4.96
TPSA	92.92 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.37
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126092347) is (2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Br)cc(I)c4O)c(=O)n32)cc1.

What is the InChIKey of (2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is UGMBGVMJSXBBCN-JGTYQCAFSA-N. The full InChI is InChI=1S/C28H21BrIN3O4S/c1-15-23(26(35)32-19-6-4-3-5-7-19)24(16-8-10-20(37-2)11-9-16)33-27(36)22(38-28(33)31-15)13-17-12-18(29)14-21(30)25(17)34/h3-14,24,34H,1-2H3,(H,32,35)/b22-13+/t24-/m0/s1.

What are the key properties of (2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 702.37 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126092347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).