2-methoxyethyl 2-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About 2-methoxyethyl 2-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 2-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5022783) has the molecular formula C31H34N2O8S and a molecular weight of 594.69 g/mol. Its IUPAC name is 2-methoxyethyl 2-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	2-methoxyethyl 2-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	5022783
Molecular Formula	C31H34N2O8S
Molecular Weight	594.69 g/mol
Exact Mass	594.20
IUPAC Name	2-methoxyethyl 2-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)OC)c(OC)c3)c(=O)n2C1c1ccc(C(C)C)cc1
InChI	InChI=1S/C31H34N2O8S/c1-18(2)21-8-10-22(11-9-21)28-27(30(36)40-14-13-37-4)19(3)32-31-33(28)29(35)25(42-31)16-20-7-12-23(24(15-20)38-5)41-17-26(34)39-6/h7-12,15-16,18,28H,13-14,17H2,1-6H3
InChIKey	MXLNAWBRABZXEI-UHFFFAOYSA-N
XLogP	3.11
TPSA	114.65 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	11
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 2-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5022783) is 2-methoxyethyl 2-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 2-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 2-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)OC)c(OC)c3)c(=O)n2C1c1ccc(C(C)C)cc1.

What is the InChIKey of 2-methoxyethyl 2-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MXLNAWBRABZXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O8S/c1-18(2)21-8-10-22(11-9-21)28-27(30(36)40-14-13-37-4)19(3)32-31-33(28)29(35)25(42-31)16-20-7-12-23(24(15-20)38-5)41-17-26(34)39-6/h7-12,15-16,18,28H,13-14,17H2,1-6H3.

What are the key properties of 2-methoxyethyl 2-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl 2-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 594.69 g/mol, XLogP of 3.11, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5022783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).