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

C39H31IN2O5S — CID 126059776

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

ethyl (2E,5R)-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126059776) has the molecular formula C39H31IN2O5S and a molecular weight of 766.66 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126059776
• Molecular Formula: C39H31IN2O5S
• Molecular Weight: 766.66 g/mol
• Exact Mass: 766.10
• IUPAC Name: ethyl (2E,5R)-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-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)n2[C@@H]1c1cccc2ccccc12
• InChI: InChI=1S/C39H31IN2O5S/c1-4-46-38(44)34-23(2)41-39-42(35(34)30-18-10-14-26-12-6-8-17-29(26)30)37(43)33(48-39)21-24-19-31(40)36(32(20-24)45-3)47-22-27-15-9-13-25-11-5-7-16-28(25)27/h5-21,35H,4,22H2,1-3H3/b33-21+/t35-/m1/s1
• InChIKey: CDINLQLGRSLMKZ-BPOMCQNBSA-N
• XLogP: 7.30
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.66
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126059776) is ethyl (2E,5R)-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-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)n2[C@@H]1c1cccc2ccccc12.

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

The InChIKey is CDINLQLGRSLMKZ-BPOMCQNBSA-N. The full InChI is InChI=1S/C39H31IN2O5S/c1-4-46-38(44)34-23(2)41-39-42(35(34)30-18-10-14-26-12-6-8-17-29(26)30)37(43)33(48-39)21-24-19-31(40)36(32(20-24)45-3)47-22-27-15-9-13-25-11-5-7-16-28(25)27/h5-21,35H,4,22H2,1-3H3/b33-21+/t35-/m1/s1.

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

ethyl (2E,5R)-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 766.66 g/mol, XLogP of 7.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126059776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).