(2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C28H24BrN3O2S2 — CID 124535535

About (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 124535535) has the molecular formula C28H24BrN3O2S2 and a molecular weight of 578.56 g/mol. Its IUPAC name is (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 124535535
• Molecular Formula: C28H24BrN3O2S2
• Molecular Weight: 578.56 g/mol
• Exact Mass: 577.05
• IUPAC Name: (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccc(Br)s3)c2=O)=N1
• InChI: InChI=1S/C28H24BrN3O2S2/c1-16(2)18-9-11-19(12-10-18)25-24(26(33)31-20-7-5-4-6-8-20)17(3)30-28-32(25)27(34)22(36-28)15-21-13-14-23(29)35-21/h4-16,25H,1-3H3,(H,31,33)/b22-15+/t25-/m1/s1
• InChIKey: YFKJCEREWSDRHM-WNRWPCNTSA-N
• XLogP: 5.82
• TPSA: 63.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.56
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 124535535) is (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccc(Br)s3)c2=O)=N1.

What is the InChIKey of (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is YFKJCEREWSDRHM-WNRWPCNTSA-N. The full InChI is InChI=1S/C28H24BrN3O2S2/c1-16(2)18-9-11-19(12-10-18)25-24(26(33)31-20-7-5-4-6-8-20)17(3)30-28-32(25)27(34)22(36-28)15-21-13-14-23(29)35-21/h4-16,25H,1-3H3,(H,31,33)/b22-15+/t25-/m1/s1.

What are the key properties of (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 578.56 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 124535535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).