benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98357803) has the molecular formula C32H31N3O5S and a molecular weight of 569.68 g/mol. Its IUPAC name is benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	98357803
Molecular Formula	C32H31N3O5S
Molecular Weight	569.68 g/mol
Exact Mass	569.20
IUPAC Name	benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	COCCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3cccc(Oc4ccccc4)c3)N12
InChI	InChI=1S/C32H31N3O5S/c1-22-29(31(37)39-20-23-10-5-3-6-11-23)30(24-12-9-15-27(18-24)40-26-13-7-4-8-14-26)35-25(21-41-32(35)34-22)19-28(36)33-16-17-38-2/h3-15,18,21,30H,16-17,19-20H2,1-2H3,(H,33,36)/t30-/m0/s1
InChIKey	WHMMVSGCCPXINO-PMERELPUSA-N
XLogP	5.95
TPSA	89.46 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	5.95
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 benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98357803) is benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3cccc(Oc4ccccc4)c3)N12.

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

The InChIKey is WHMMVSGCCPXINO-PMERELPUSA-N. The full InChI is InChI=1S/C32H31N3O5S/c1-22-29(31(37)39-20-23-10-5-3-6-11-23)30(24-12-9-15-27(18-24)40-26-13-7-4-8-14-26)35-25(21-41-32(35)34-22)19-28(36)33-16-17-38-2/h3-15,18,21,30H,16-17,19-20H2,1-2H3,(H,33,36)/t30-/m0/s1.

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

benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 569.68 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98357803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).