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

C28H28N4O3S — CID 5337037

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

ethyl (2Z)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5337037) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is ethyl (2Z)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5337037
• Molecular Formula: C28H28N4O3S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.19
• IUPAC Name: ethyl (2Z)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C28H28N4O3S/c1-6-35-27(34)24-17(3)30-28-32(25(24)18-11-13-19(14-12-18)31(4)5)26(33)23(36-28)15-21-16(2)29-22-10-8-7-9-20(21)22/h7-15,25,29H,6H2,1-5H3/b23-15-
• InChIKey: KYDRIHZQXYQUSP-HAHDFKILSA-N
• XLogP: 3.65
• TPSA: 79.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5337037) is ethyl (2Z)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2C1c1ccc(N(C)C)cc1.

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

The InChIKey is KYDRIHZQXYQUSP-HAHDFKILSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-6-35-27(34)24-17(3)30-28-32(25(24)18-11-13-19(14-12-18)31(4)5)26(33)23(36-28)15-21-16(2)29-22-10-8-7-9-20(21)22/h7-15,25,29H,6H2,1-5H3/b23-15-.

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

ethyl (2Z)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 500.62 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5337037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).