ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H26ClIN2O7S — CID 129443341

About ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443341) has the molecular formula C32H26ClIN2O7S and a molecular weight of 744.99 g/mol. Its IUPAC name is ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129443341
• Molecular Formula: C32H26ClIN2O7S
• Molecular Weight: 744.99 g/mol
• Exact Mass: 744.02
• IUPAC Name: ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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(OCc4ccccc4Cl)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H26ClIN2O7S/c1-4-40-31(38)27-17(2)35-32-36(28(27)19-9-10-23-24(14-19)43-16-42-23)30(37)26(44-32)13-18-11-22(34)29(25(12-18)39-3)41-15-20-7-5-6-8-21(20)33/h5-14,28H,4,15-16H2,1-3H3/t28-/m0/s1
• InChIKey: MVHITIJKIVPYPD-NDEPHWFRSA-N
• XLogP: 5.37
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.99
LogP ≤ 5	5.37
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 (5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443341) is ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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(OCc4ccccc4Cl)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MVHITIJKIVPYPD-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H26ClIN2O7S/c1-4-40-31(38)27-17(2)35-32-36(28(27)19-9-10-23-24(14-19)43-16-42-23)30(37)26(44-32)13-18-11-22(34)29(25(12-18)39-3)41-15-20-7-5-6-8-21(20)33/h5-14,28H,4,15-16H2,1-3H3/t28-/m0/s1.

What are the key properties of ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 744.99 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).