(2Z,5S)-2-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C28H23I2N3O3S2 — CID 9498347

About (2Z,5S)-2-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z,5S)-2-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 9498347) has the molecular formula C28H23I2N3O3S2 and a molecular weight of 767.45 g/mol. Its IUPAC name is (2Z,5S)-2-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z,5S)-2-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 9498347
• Molecular Formula: C28H23I2N3O3S2
• Molecular Weight: 767.45 g/mol
• Exact Mass: 766.93
• IUPAC Name: (2Z,5S)-2-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C\c3cc(I)c(OC(C)C)c(I)c3)c2=O)=N1
• InChI: InChI=1S/C28H23I2N3O3S2/c1-15(2)36-25-19(29)12-17(13-20(25)30)14-22-27(35)33-24(21-10-7-11-37-21)23(16(3)31-28(33)38-22)26(34)32-18-8-5-4-6-9-18/h4-15,24H,1-3H3,(H,32,34)/b22-14-/t24-/m1/s1
• InChIKey: LFDOZGMAGPGDJJ-IGSWSUAKSA-N
• XLogP: 5.93
• TPSA: 72.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.45
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
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 (2Z,5S)-2-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z,5S)-2-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 9498347) is (2Z,5S)-2-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2Z,5S)-2-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2Z,5S)-2-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C\c3cc(I)c(OC(C)C)c(I)c3)c2=O)=N1.

What is the InChIKey of (2Z,5S)-2-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is LFDOZGMAGPGDJJ-IGSWSUAKSA-N. The full InChI is InChI=1S/C28H23I2N3O3S2/c1-15(2)36-25-19(29)12-17(13-20(25)30)14-22-27(35)33-24(21-10-7-11-37-21)23(16(3)31-28(33)38-22)26(34)32-18-8-5-4-6-9-18/h4-15,24H,1-3H3,(H,32,34)/b22-14-/t24-/m1/s1.

What are the key properties of (2Z,5S)-2-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2Z,5S)-2-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 767.45 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5S)-2-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 9498347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).