ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124543819) has the molecular formula C25H21IN2O7S and a molecular weight of 620.42 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	124543819
Molecular Formula	C25H21IN2O7S
Molecular Weight	620.42 g/mol
Exact Mass	620.01
IUPAC Name	ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2
InChI	InChI=1S/C25H21IN2O7S/c1-4-33-24(31)20-12(2)27-25-28(21(20)14-5-6-16-17(10-14)35-11-34-16)23(30)19(36-25)9-13-7-15(26)22(29)18(8-13)32-3/h5-10,21,29H,4,11H2,1-3H3/b19-9-/t21-/m1/s1
InChIKey	NGGYKYUYPMZZQN-WQLLJXGDSA-N
XLogP	2.85
TPSA	108.58 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.42
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124543819) is ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NGGYKYUYPMZZQN-WQLLJXGDSA-N. The full InChI is InChI=1S/C25H21IN2O7S/c1-4-33-24(31)20-12(2)27-25-28(21(20)14-5-6-16-17(10-14)35-11-34-16)23(30)19(36-25)9-13-7-15(26)22(29)18(8-13)32-3/h5-10,21,29H,4,11H2,1-3H3/b19-9-/t21-/m1/s1.

What are the key properties of ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 620.42 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124543819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).