ethyl (2Z,5R)-2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C44H34BrN3O4S — CID 124599986

About ethyl (2Z,5R)-2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599986) has the molecular formula C44H34BrN3O4S and a molecular weight of 780.74 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124599986
• Molecular Formula: C44H34BrN3O4S
• Molecular Weight: 780.74 g/mol
• Exact Mass: 779.15
• IUPAC Name: ethyl (2Z,5R)-2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(-c4ccccc4)n(-c4ccc(Br)cc4)c3-c3ccccc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C44H34BrN3O4S/c1-4-52-43(50)38-27(2)46-44-48(41(38)39-34-18-12-11-13-28(34)19-24-36(39)51-3)42(49)37(53-44)26-31-25-35(29-14-7-5-8-15-29)47(33-22-20-32(45)21-23-33)40(31)30-16-9-6-10-17-30/h5-26,41H,4H2,1-3H3/b37-26-/t41-/m0/s1
• InChIKey: RUZJOPJNBGLWFA-VFHSXKMWSA-N
• XLogP: 8.85
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.74
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599986) is ethyl (2Z,5R)-2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(-c4ccccc4)n(-c4ccc(Br)cc4)c3-c3ccccc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is RUZJOPJNBGLWFA-VFHSXKMWSA-N. The full InChI is InChI=1S/C44H34BrN3O4S/c1-4-52-43(50)38-27(2)46-44-48(41(38)39-34-18-12-11-13-28(34)19-24-36(39)51-3)42(49)37(53-44)26-31-25-35(29-14-7-5-8-15-29)47(33-22-20-32(45)21-23-33)40(31)30-16-9-6-10-17-30/h5-26,41H,4H2,1-3H3/b37-26-/t41-/m0/s1.

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

ethyl (2Z,5R)-2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 780.74 g/mol, XLogP of 8.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).