ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H23BrN4O4S — CID 126126442

About ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126126442) has the molecular formula C26H23BrN4O4S and a molecular weight of 567.47 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126126442
• Molecular Formula: C26H23BrN4O4S
• Molecular Weight: 567.47 g/mol
• Exact Mass: 566.06
• IUPAC Name: ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C26H23BrN4O4S/c1-5-35-25(34)19-13(2)28-26-31(21(19)14-6-9-16(10-7-14)30(3)4)24(33)22(36-26)20-17-12-15(27)8-11-18(17)29-23(20)32/h6-12,21H,5H2,1-4H3,(H,29,32)/b22-20-/t21-/m0/s1
• InChIKey: VHLMJMCCHLOUQR-AGGMBTAESA-N
• XLogP: 2.95
• TPSA: 93.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.47
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126126442) is ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(N(C)C)cc1.

What is the InChIKey of ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VHLMJMCCHLOUQR-AGGMBTAESA-N. The full InChI is InChI=1S/C26H23BrN4O4S/c1-5-35-25(34)19-13(2)28-26-31(21(19)14-6-9-16(10-7-14)30(3)4)24(33)22(36-26)20-17-12-15(27)8-11-18(17)29-23(20)32/h6-12,21H,5H2,1-4H3,(H,29,32)/b22-20-/t21-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 567.47 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126126442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).