ethyl 2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H27BrN2O5S — CID 4288493

About ethyl 2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4288493) has the molecular formula C30H27BrN2O5S and a molecular weight of 607.53 g/mol. Its IUPAC name is ethyl 2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4288493
• Molecular Formula: C30H27BrN2O5S
• Molecular Weight: 607.53 g/mol
• Exact Mass: 606.08
• IUPAC Name: ethyl 2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(Br)cc4)o3)c(=O)n2C1c1ccccc1OC(C)C
• InChI: InChI=1S/C30H27BrN2O5S/c1-5-36-29(35)26-18(4)32-30-33(27(26)22-8-6-7-9-24(22)37-17(2)3)28(34)25(39-30)16-21-14-15-23(38-21)19-10-12-20(31)13-11-19/h6-17,27H,5H2,1-4H3
• InChIKey: LMWUOMRWRKNWQC-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.53
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4288493) is ethyl 2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(Br)cc4)o3)c(=O)n2C1c1ccccc1OC(C)C.

What is the InChIKey of ethyl 2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is LMWUOMRWRKNWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN2O5S/c1-5-36-29(35)26-18(4)32-30-33(27(26)22-8-6-7-9-24(22)37-17(2)3)28(34)25(39-30)16-21-14-15-23(38-21)19-10-12-20(31)13-11-19/h6-17,27H,5H2,1-4H3.

What are the key properties of ethyl 2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 607.53 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4288493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).