ethyl (5S)-5-(4-butoxy-3-methoxyphenyl)-2-[(3-methoxy-2-propoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (5S)-5-(4-butoxy-3-methoxyphenyl)-2-[(3-methoxy-2-propoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(4-butoxy-3-methoxyphenyl)-2-[(3-methoxy-2-propoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443477) has the molecular formula C32H38N2O7S and a molecular weight of 594.73 g/mol. Its IUPAC name is ethyl (5S)-5-(4-butoxy-3-methoxyphenyl)-2-[(3-methoxy-2-propoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S)-5-(4-butoxy-3-methoxyphenyl)-2-[(3-methoxy-2-propoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	129443477
Molecular Formula	C32H38N2O7S
Molecular Weight	594.73 g/mol
Exact Mass	594.24
IUPAC Name	ethyl (5S)-5-(4-butoxy-3-methoxyphenyl)-2-[(3-methoxy-2-propoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cccc(OC)c4OCCC)c(=O)n32)cc1OC
InChI	InChI=1S/C32H38N2O7S/c1-7-10-17-40-23-15-14-21(18-25(23)38-6)28-27(31(36)39-9-3)20(4)33-32-34(28)30(35)26(42-32)19-22-12-11-13-24(37-5)29(22)41-16-8-2/h11-15,18-19,28H,7-10,16-17H2,1-6H3/t28-/m0/s1
InChIKey	NTDUKHVUROPVHF-NDEPHWFRSA-N
XLogP	4.78
TPSA	97.58 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	13
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(4-butoxy-3-methoxyphenyl)-2-[(3-methoxy-2-propoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(4-butoxy-3-methoxyphenyl)-2-[(3-methoxy-2-propoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443477) is ethyl (5S)-5-(4-butoxy-3-methoxyphenyl)-2-[(3-methoxy-2-propoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-5-(4-butoxy-3-methoxyphenyl)-2-[(3-methoxy-2-propoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-5-(4-butoxy-3-methoxyphenyl)-2-[(3-methoxy-2-propoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cccc(OC)c4OCCC)c(=O)n32)cc1OC.

What is the InChIKey of ethyl (5S)-5-(4-butoxy-3-methoxyphenyl)-2-[(3-methoxy-2-propoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NTDUKHVUROPVHF-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H38N2O7S/c1-7-10-17-40-23-15-14-21(18-25(23)38-6)28-27(31(36)39-9-3)20(4)33-32-34(28)30(35)26(42-32)19-22-12-11-13-24(37-5)29(22)41-16-8-2/h11-15,18-19,28H,7-10,16-17H2,1-6H3/t28-/m0/s1.

What are the key properties of ethyl (5S)-5-(4-butoxy-3-methoxyphenyl)-2-[(3-methoxy-2-propoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-5-(4-butoxy-3-methoxyphenyl)-2-[(3-methoxy-2-propoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 594.73 g/mol, XLogP of 4.78, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(4-butoxy-3-methoxyphenyl)-2-[(3-methoxy-2-propoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).