methyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H22Cl2I2N2O4S — CID 126040538

About methyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126040538) has the molecular formula C30H22Cl2I2N2O4S and a molecular weight of 831.30 g/mol. Its IUPAC name is methyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126040538
• Molecular Formula: C30H22Cl2I2N2O4S
• Molecular Weight: 831.30 g/mol
• Exact Mass: 829.88
• IUPAC Name: methyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(I)cc(I)c3OCc3ccc(Cl)c(Cl)c3)c2=O)=N1
• InChI: InChI=1S/C30H22Cl2I2N2O4S/c1-3-23-25(29(38)39-2)26(17-7-5-4-6-8-17)36-28(37)24(41-30(36)35-23)13-18-12-19(33)14-22(34)27(18)40-15-16-9-10-20(31)21(32)11-16/h4-14,26H,3,15H2,1-2H3/b24-13+/t26-/m0/s1
• InChIKey: NDIUUVCGHRQPDV-LNXFQTKESA-N
• XLogP: 6.89
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.30
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126040538) is methyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(I)cc(I)c3OCc3ccc(Cl)c(Cl)c3)c2=O)=N1.

What is the InChIKey of methyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NDIUUVCGHRQPDV-LNXFQTKESA-N. The full InChI is InChI=1S/C30H22Cl2I2N2O4S/c1-3-23-25(29(38)39-2)26(17-7-5-4-6-8-17)36-28(37)24(41-30(36)35-23)13-18-12-19(33)14-22(34)27(18)40-15-16-9-10-20(31)21(32)11-16/h4-14,26H,3,15H2,1-2H3/b24-13+/t26-/m0/s1.

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

methyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 831.30 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126040538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).