propan-2-yl (2E,5R)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H34BrN3O4S — CID 126038256

About propan-2-yl (2E,5R)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5R)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126038256) has the molecular formula C36H34BrN3O4S and a molecular weight of 684.66 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5R)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126038256
• Molecular Formula: C36H34BrN3O4S
• Molecular Weight: 684.66 g/mol
• Exact Mass: 683.15
• IUPAC Name: propan-2-yl (2E,5R)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4c(C)n(Cc5ccc(Br)cc5)c5ccccc45)c(=O)n32)cc1
• InChI: InChI=1S/C36H34BrN3O4S/c1-6-43-27-17-13-25(14-18-27)33-32(35(42)44-21(2)3)22(4)38-36-40(33)34(41)31(45-36)19-29-23(5)39(30-10-8-7-9-28(29)30)20-24-11-15-26(37)16-12-24/h7-19,21,33H,6,20H2,1-5H3/b31-19+/t33-/m1/s1
• InChIKey: BNWWQIWOZTUMFZ-UDHMSBBDSA-N
• XLogP: 6.66
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.66
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2E,5R)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126038256) is propan-2-yl (2E,5R)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2E,5R)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4c(C)n(Cc5ccc(Br)cc5)c5ccccc45)c(=O)n32)cc1.

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

The InChIKey is BNWWQIWOZTUMFZ-UDHMSBBDSA-N. The full InChI is InChI=1S/C36H34BrN3O4S/c1-6-43-27-17-13-25(14-18-27)33-32(35(42)44-21(2)3)22(4)38-36-40(33)34(41)31(45-36)19-29-23(5)39(30-10-8-7-9-28(29)30)20-24-11-15-26(37)16-12-24/h7-19,21,33H,6,20H2,1-5H3/b31-19+/t33-/m1/s1.

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

propan-2-yl (2E,5R)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 684.66 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5R)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126038256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).