ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443652) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	129443652
Molecular Formula	C28H31N3O6S
Molecular Weight	537.64 g/mol
Exact Mass	537.19
IUPAC Name	ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(N(C)C)o4)c(=O)n32)cc1OCC
InChI	InChI=1S/C28H31N3O6S/c1-7-14-36-20-12-10-18(15-21(20)34-8-2)25-24(27(33)35-9-3)17(4)29-28-31(25)26(32)22(38-28)16-19-11-13-23(37-19)30(5)6/h7,10-13,15-16,25H,1,8-9,14H2,2-6H3/t25-/m0/s1
InChIKey	OUWWLBNXOJOKCY-VWLOTQADSA-N
XLogP	3.42
TPSA	95.50 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443652) is ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(N(C)C)o4)c(=O)n32)cc1OCC.

What is the InChIKey of ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OUWWLBNXOJOKCY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-7-14-36-20-12-10-18(15-21(20)34-8-2)25-24(27(33)35-9-3)17(4)29-28-31(25)26(32)22(38-28)16-19-11-13-23(37-19)30(5)6/h7,10-13,15-16,25H,1,8-9,14H2,2-6H3/t25-/m0/s1.

What are the key properties of ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 537.64 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).