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

C37H34IN3O5S — CID 6058977

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

ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6058977) has the molecular formula C37H34IN3O5S and a molecular weight of 759.67 g/mol. Its IUPAC name is ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6058977
• Molecular Formula: C37H34IN3O5S
• Molecular Weight: 759.67 g/mol
• Exact Mass: 759.13
• IUPAC Name: ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-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(I)c(OCc4cccc5ccccc45)c(OC)c3)c(=O)n2C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C37H34IN3O5S/c1-6-45-36(43)32-22(2)39-37-41(33(32)25-14-16-27(17-15-25)40(3)4)35(42)31(47-37)20-23-18-29(38)34(30(19-23)44-5)46-21-26-12-9-11-24-10-7-8-13-28(24)26/h7-20,33H,6,21H2,1-5H3/b31-20-
• InChIKey: KJSDNOSFKLZQOJ-GTWSWNCMSA-N
• XLogP: 6.21
• TPSA: 82.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.67
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6058977) is ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-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(I)c(OCc4cccc5ccccc45)c(OC)c3)c(=O)n2C1c1ccc(N(C)C)cc1.

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

The InChIKey is KJSDNOSFKLZQOJ-GTWSWNCMSA-N. The full InChI is InChI=1S/C37H34IN3O5S/c1-6-45-36(43)32-22(2)39-37-41(33(32)25-14-16-27(17-15-25)40(3)4)35(42)31(47-37)20-23-18-29(38)34(30(19-23)44-5)46-21-26-12-9-11-24-10-7-8-13-28(24)26/h7-20,33H,6,21H2,1-5H3/b31-20-.

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

ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 759.67 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6058977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).