propan-2-yl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H25BrN2O5S2 — CID 2372781

About propan-2-yl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2372781) has the molecular formula C26H25BrN2O5S2 and a molecular weight of 589.53 g/mol. Its IUPAC name is propan-2-yl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2372781
• Molecular Formula: C26H25BrN2O5S2
• Molecular Weight: 589.53 g/mol
• Exact Mass: 588.04
• IUPAC Name: propan-2-yl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1O
• InChI: InChI=1S/C26H25BrN2O5S2/c1-13(2)34-25(32)21-14(3)28-26-29(22(21)15-6-8-18(35-5)9-7-15)24(31)20(36-26)11-16-10-17(27)12-19(33-4)23(16)30/h6-13,22,30H,1-5H3/b20-11-/t22-/m1/s1
• InChIKey: CFPNXVSCZIAVMO-VMOHIOPYSA-N
• XLogP: 4.39
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.53
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2372781) is propan-2-yl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1O.

What is the InChIKey of propan-2-yl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CFPNXVSCZIAVMO-VMOHIOPYSA-N. The full InChI is InChI=1S/C26H25BrN2O5S2/c1-13(2)34-25(32)21-14(3)28-26-29(22(21)15-6-8-18(35-5)9-7-15)24(31)20(36-26)11-16-10-17(27)12-19(33-4)23(16)30/h6-13,22,30H,1-5H3/b20-11-/t22-/m1/s1.

What are the key properties of propan-2-yl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 589.53 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2372781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).