(2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C34H31Cl2I2N3O5S — CID 126095505

About (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126095505) has the molecular formula C34H31Cl2I2N3O5S and a molecular weight of 918.42 g/mol. Its IUPAC name is (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126095505
• Molecular Formula: C34H31Cl2I2N3O5S
• Molecular Weight: 918.42 g/mol
• Exact Mass: 916.95
• IUPAC Name: (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccc(Cl)cc4Cl)c(I)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C34H31Cl2I2N3O5S/c1-6-40(7-2)33(43)29-18(3)39-34-41(30(29)23-16-22(44-4)10-11-27(23)45-5)32(42)28(47-34)14-19-12-25(37)31(26(38)13-19)46-17-20-8-9-21(35)15-24(20)36/h8-16,30H,6-7,17H2,1-5H3/b28-14+/t30-/m1/s1
• InChIKey: NGLBIGBIHMOFNE-CDWRSTBESA-N
• XLogP: 7.22
• TPSA: 82.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.42
LogP ≤ 5	7.22
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 (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126095505) is (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccc(Cl)cc4Cl)c(I)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC.

What is the InChIKey of (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is NGLBIGBIHMOFNE-CDWRSTBESA-N. The full InChI is InChI=1S/C34H31Cl2I2N3O5S/c1-6-40(7-2)33(43)29-18(3)39-34-41(30(29)23-16-22(44-4)10-11-27(23)45-5)32(42)28(47-34)14-19-12-25(37)31(26(38)13-19)46-17-20-8-9-21(35)15-24(20)36/h8-16,30H,6-7,17H2,1-5H3/b28-14+/t30-/m1/s1.

What are the key properties of (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 918.42 g/mol, XLogP of 7.22, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126095505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).