ethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98357523) has the molecular formula C25H31FN4O4S and a molecular weight of 502.61 g/mol. Its IUPAC name is ethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	98357523
Molecular Formula	C25H31FN4O4S
Molecular Weight	502.61 g/mol
Exact Mass	502.21
IUPAC Name	ethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCCN3CCOCC3)N2[C@H]1c1ccccc1F
InChI	InChI=1S/C25H31FN4O4S/c1-3-34-24(32)22-17(2)28-25-30(23(22)19-7-4-5-8-20(19)26)18(16-35-25)15-21(31)27-9-6-10-29-11-13-33-14-12-29/h4-5,7-8,16,23H,3,6,9-15H2,1-2H3,(H,27,31)/t23-/m0/s1
InChIKey	PLKASDIYMGCTIG-QHCPKHFHSA-N
XLogP	3.19
TPSA	83.47 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98357523) is ethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCCN3CCOCC3)N2[C@H]1c1ccccc1F.

What is the InChIKey of ethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PLKASDIYMGCTIG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31FN4O4S/c1-3-34-24(32)22-17(2)28-25-30(23(22)19-7-4-5-8-20(19)26)18(16-35-25)15-21(31)27-9-6-10-29-11-13-33-14-12-29/h4-5,7-8,16,23H,3,6,9-15H2,1-2H3,(H,27,31)/t23-/m0/s1.

What are the key properties of ethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98357523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).