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

C26H25Br2N3O4S — CID 126100075

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

(2E,5S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126100075) has the molecular formula C26H25Br2N3O4S and a molecular weight of 635.38 g/mol. Its IUPAC name is (2E,5S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126100075
• Molecular Formula: C26H25Br2N3O4S
• Molecular Weight: 635.38 g/mol
• Exact Mass: 632.99
• IUPAC Name: (2E,5S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-N,N-diethyl-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(Br)cc(Br)c3O)c(=O)n2[C@H]1c1ccccc1OC
• InChI: InChI=1S/C26H25Br2N3O4S/c1-5-30(6-2)25(34)21-14(3)29-26-31(22(21)17-9-7-8-10-19(17)35-4)24(33)20(36-26)12-15-11-16(27)13-18(28)23(15)32/h7-13,22,32H,5-6H2,1-4H3/b20-12+/t22-/m0/s1
• InChIKey: ARMAQCQZONGFMG-PZDOZLBDSA-N
• XLogP: 4.34
• TPSA: 84.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.38
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2E,5S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126100075) is (2E,5S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-N,N-diethyl-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)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-N,N-diethyl-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(Br)cc(Br)c3O)c(=O)n2[C@H]1c1ccccc1OC.

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

The InChIKey is ARMAQCQZONGFMG-PZDOZLBDSA-N. The full InChI is InChI=1S/C26H25Br2N3O4S/c1-5-30(6-2)25(34)21-14(3)29-26-31(22(21)17-9-7-8-10-19(17)35-4)24(33)20(36-26)12-15-11-16(27)13-18(28)23(15)32/h7-13,22,32H,5-6H2,1-4H3/b20-12+/t22-/m0/s1.

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

(2E,5S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 635.38 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126100075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).