(2E,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C31H25I2N3O4S — CID 126089338

About (2E,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126089338) has the molecular formula C31H25I2N3O4S and a molecular weight of 789.43 g/mol. Its IUPAC name is (2E,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126089338
• Molecular Formula: C31H25I2N3O4S
• Molecular Weight: 789.43 g/mol
• Exact Mass: 788.97
• IUPAC Name: (2E,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1I
• InChI: InChI=1S/C31H25I2N3O4S/c1-4-14-40-28-23(32)15-19(16-24(28)33)17-25-30(38)36-27(20-10-12-22(39-3)13-11-20)26(18(2)34-31(36)41-25)29(37)35-21-8-6-5-7-9-21/h4-13,15-17,27H,1,14H2,2-3H3,(H,35,37)/b25-17+/t27-/m1/s1
• InChIKey: UKKXFTYTVAZUDW-ABBNRAPFSA-N
• XLogP: 5.66
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.43
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126089338) is (2E,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1I.

What is the InChIKey of (2E,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is UKKXFTYTVAZUDW-ABBNRAPFSA-N. The full InChI is InChI=1S/C31H25I2N3O4S/c1-4-14-40-28-23(32)15-19(16-24(28)33)17-25-30(38)36-27(20-10-12-22(39-3)13-11-20)26(18(2)34-31(36)41-25)29(37)35-21-8-6-5-7-9-21/h4-13,15-17,27H,1,14H2,2-3H3,(H,35,37)/b25-17+/t27-/m1/s1.

What are the key properties of (2E,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 789.43 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126089338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).