(2Z)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C33H30I2N2O6S — CID 21229309

About (2Z)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(2Z)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 21229309) has the molecular formula C33H30I2N2O6S and a molecular weight of 836.49 g/mol. Its IUPAC name is (2Z)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 21229309
• Molecular Formula: C33H30I2N2O6S
• Molecular Weight: 836.49 g/mol
• Exact Mass: 835.99
• IUPAC Name: (2Z)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: CCC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccccc4)c(I)c3)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C33H30I2N2O6S/c1-6-24(38)28-18(2)36-33-37(29(28)21-15-25(40-3)31(42-5)26(16-21)41-4)32(39)27(44-33)14-20-12-22(34)30(23(35)13-20)43-17-19-10-8-7-9-11-19/h7-16,29H,6,17H2,1-5H3/b27-14-
• InChIKey: CQUJKFDDWODJFW-VYYCAZPPSA-N
• XLogP: 6.03
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.49
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The IUPAC name of (2Z)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 21229309) is (2Z)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

What is the SMILES notation for (2Z)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The canonical SMILES for (2Z)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is CCC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccccc4)c(I)c3)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of (2Z)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The InChIKey is CQUJKFDDWODJFW-VYYCAZPPSA-N. The full InChI is InChI=1S/C33H30I2N2O6S/c1-6-24(38)28-18(2)36-33-37(29(28)21-15-25(40-3)31(42-5)26(16-21)41-4)32(39)27(44-33)14-20-12-22(34)30(23(35)13-20)43-17-19-10-8-7-9-11-19/h7-16,29H,6,17H2,1-5H3/b27-14-.

What are the key properties of (2Z)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

(2Z)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 836.49 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 21229309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).