ethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98357759) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is ethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	98357759
Molecular Formula	C28H31N3O5S
Molecular Weight	521.64 g/mol
Exact Mass	521.20
IUPAC Name	ethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCOC)N2[C@@H]1c1cccc(OCc2ccccc2)c1
InChI	InChI=1S/C28H31N3O5S/c1-4-35-27(33)25-19(2)30-28-31(22(18-37-28)16-24(32)29-13-14-34-3)26(25)21-11-8-12-23(15-21)36-17-20-9-6-5-7-10-20/h5-12,15,18,26H,4,13-14,16-17H2,1-3H3,(H,29,32)/t26-/m1/s1
InChIKey	DKAPANJDCNCMCO-AREMUKBSSA-N
XLogP	4.56
TPSA	89.46 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.56
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)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98357759) is ethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCOC)N2[C@@H]1c1cccc(OCc2ccccc2)c1.

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

The InChIKey is DKAPANJDCNCMCO-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-4-35-27(33)25-19(2)30-28-31(22(18-37-28)16-24(32)29-13-14-34-3)26(25)21-11-8-12-23(15-21)36-17-20-9-6-5-7-10-20/h5-12,15,18,26H,4,13-14,16-17H2,1-3H3,(H,29,32)/t26-/m1/s1.

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

ethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 521.64 g/mol, XLogP of 4.56, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98357759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).