2-methoxyethyl (5S)-5-(2-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About 2-methoxyethyl (5S)-5-(2-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl (5S)-5-(2-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98357043) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-methoxyethyl (5S)-5-(2-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	2-methoxyethyl (5S)-5-(2-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	98357043
Molecular Formula	C21H24ClN3O4S
Molecular Weight	449.96 g/mol
Exact Mass	449.12
IUPAC Name	2-methoxyethyl (5S)-5-(2-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OCCOC)[C@@H](c3ccccc3Cl)N12
InChI	InChI=1S/C21H24ClN3O4S/c1-4-23-17(26)11-14-12-30-21-24-13(2)18(20(27)29-10-9-28-3)19(25(14)21)15-7-5-6-8-16(15)22/h5-8,12,19H,4,9-11H2,1-3H3,(H,23,26)/t19-/m1/s1
InChIKey	CAAOLDAECIKTRN-LJQANCHMSA-N
XLogP	3.63
TPSA	80.23 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.96
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (5S)-5-(2-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl (5S)-5-(2-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98357043) is 2-methoxyethyl (5S)-5-(2-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (5S)-5-(2-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OCCOC)[C@@H](c3ccccc3Cl)N12.

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

The InChIKey is CAAOLDAECIKTRN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-4-23-17(26)11-14-12-30-21-24-13(2)18(20(27)29-10-9-28-3)19(25(14)21)15-7-5-6-8-16(15)22/h5-8,12,19H,4,9-11H2,1-3H3,(H,23,26)/t19-/m1/s1.

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

2-methoxyethyl (5S)-5-(2-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 449.96 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (5S)-5-(2-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98357043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).