ethyl 5-(1,3-benzodioxol-5-yl)-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

C36H29IN2O7S — CID 4316000

About ethyl 5-(1,3-benzodioxol-5-yl)-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 5-(1,3-benzodioxol-5-yl)-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 4316000) has the molecular formula C36H29IN2O7S and a molecular weight of 760.61 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxol-5-yl)-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 5-(1,3-benzodioxol-5-yl)-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: 4316000
• Molecular Formula: C36H29IN2O7S
• Molecular Weight: 760.61 g/mol
• Exact Mass: 760.07
• IUPAC Name: ethyl 5-(1,3-benzodioxol-5-yl)-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=c2sc(=Cc3cc(I)c(OCc4cccc5ccccc45)c(OC)c3)c(=O)n2C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C36H29IN2O7S/c1-4-43-35(41)31-20(2)38-36-39(32(31)23-12-13-27-28(17-23)46-19-45-27)34(40)30(47-36)16-21-14-26(37)33(29(15-21)42-3)44-18-24-10-7-9-22-8-5-6-11-25(22)24/h5-17,32H,4,18-19H2,1-3H3
• InChIKey: STSCPCOWTWXAHF-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.61
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-benzodioxol-5-yl)-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 5-(1,3-benzodioxol-5-yl)-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 4316000) is ethyl 5-(1,3-benzodioxol-5-yl)-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 5-(1,3-benzodioxol-5-yl)-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 5-(1,3-benzodioxol-5-yl)-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=c2sc(=Cc3cc(I)c(OCc4cccc5ccccc45)c(OC)c3)c(=O)n2C1c1ccc2c(c1)OCO2.

What is the InChIKey of ethyl 5-(1,3-benzodioxol-5-yl)-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 STSCPCOWTWXAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29IN2O7S/c1-4-43-35(41)31-20(2)38-36-39(32(31)23-12-13-27-28(17-23)46-19-45-27)34(40)30(47-36)16-21-14-26(37)33(29(15-21)42-3)44-18-24-10-7-9-22-8-5-6-11-25(22)24/h5-17,32H,4,18-19H2,1-3H3.

What are the key properties of ethyl 5-(1,3-benzodioxol-5-yl)-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 5-(1,3-benzodioxol-5-yl)-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 760.61 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(1,3-benzodioxol-5-yl)-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 4316000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).