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

C27H26N4O4S — CID 126127831

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

ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126127831) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126127831
• Molecular Formula: C27H26N4O4S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.17
• IUPAC Name: ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-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(C)cc43)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C27H26N4O4S/c1-6-35-26(34)20-15(3)28-27-31(22(20)16-8-10-17(11-9-16)30(4)5)25(33)23(36-27)21-18-13-14(2)7-12-19(18)29-24(21)32/h7-13,22H,6H2,1-5H3,(H,29,32)/b23-21-/t22-/m0/s1
• InChIKey: XPAUVUFUVADYMD-VFJWVMJUSA-N
• XLogP: 2.50
• 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	502.60
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126127831) is ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-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(C)cc43)c(=O)n2[C@H]1c1ccc(N(C)C)cc1.

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

The InChIKey is XPAUVUFUVADYMD-VFJWVMJUSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-6-35-26(34)20-15(3)28-27-31(22(20)16-8-10-17(11-9-16)30(4)5)25(33)23(36-27)21-18-13-14(2)7-12-19(18)29-24(21)32/h7-13,22H,6H2,1-5H3,(H,29,32)/b23-21-/t22-/m0/s1.

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

ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 502.60 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126127831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).