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

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

2-methoxyethyl (5S)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98357036) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-methoxyethyl (5S)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	2-methoxyethyl (5S)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	98357036
Molecular Formula	C27H29N3O5S
Molecular Weight	507.61 g/mol
Exact Mass	507.18
IUPAC Name	2-methoxyethyl (5S)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OCCOC)[C@H](c3cccc(Oc4ccccc4)c3)N12
InChI	InChI=1S/C27H29N3O5S/c1-4-28-23(31)16-20-17-36-27-29-18(2)24(26(32)34-14-13-33-3)25(30(20)27)19-9-8-12-22(15-19)35-21-10-6-5-7-11-21/h5-12,15,17,25H,4,13-14,16H2,1-3H3,(H,28,31)/t25-/m0/s1
InChIKey	LJTKMTRBNHMZIZ-VWLOTQADSA-N
XLogP	4.77
TPSA	89.46 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	4.77
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 2-methoxyethyl (5S)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl (5S)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98357036) is 2-methoxyethyl (5S)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

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

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

The InChIKey is LJTKMTRBNHMZIZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-4-28-23(31)16-20-17-36-27-29-18(2)24(26(32)34-14-13-33-3)25(30(20)27)19-9-8-12-22(15-19)35-21-10-6-5-7-11-21/h5-12,15,17,25H,4,13-14,16H2,1-3H3,(H,28,31)/t25-/m0/s1.

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

2-methoxyethyl (5S)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (5S)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98357036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).