propan-2-yl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About propan-2-yl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126045299) has the molecular formula C28H29IN2O6S and a molecular weight of 648.52 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	propan-2-yl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	126045299
Molecular Formula	C28H29IN2O6S
Molecular Weight	648.52 g/mol
Exact Mass	648.08
IUPAC Name	propan-2-yl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(I)c(O)c(OCC)c4)c(=O)n32)cc1
InChI	InChI=1S/C28H29IN2O6S/c1-6-35-19-10-8-18(9-11-19)24-23(27(34)37-15(3)4)16(5)30-28-31(24)26(33)22(38-28)14-17-12-20(29)25(32)21(13-17)36-7-2/h8-15,24,32H,6-7H2,1-5H3/b22-14+/t24-/m0/s1
InChIKey	PSMKXAKIRMNYQE-XPCGLTFESA-N
XLogP	4.29
TPSA	99.35 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.52
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126045299) is propan-2-yl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(I)c(O)c(OCC)c4)c(=O)n32)cc1.

What is the InChIKey of propan-2-yl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PSMKXAKIRMNYQE-XPCGLTFESA-N. The full InChI is InChI=1S/C28H29IN2O6S/c1-6-35-19-10-8-18(9-11-19)24-23(27(34)37-15(3)4)16(5)30-28-31(24)26(33)22(38-28)14-17-12-20(29)25(32)21(13-17)36-7-2/h8-15,24,32H,6-7H2,1-5H3/b22-14+/t24-/m0/s1.

What are the key properties of propan-2-yl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 648.52 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126045299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).