propan-2-yl (5S)-5-(2,5-dimethylphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H29N3O4S — CID 98261014

About propan-2-yl (5S)-5-(2,5-dimethylphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (5S)-5-(2,5-dimethylphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98261014) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is propan-2-yl (5S)-5-(2,5-dimethylphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5S)-5-(2,5-dimethylphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98261014
• Molecular Formula: C26H29N3O4S
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.19
• IUPAC Name: propan-2-yl (5S)-5-(2,5-dimethylphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@H](c2cc(C)ccc2C)N2C(CC(=O)NCc3ccco3)=CSC2=N1
• InChI: InChI=1S/C26H29N3O4S/c1-15(2)33-25(31)23-18(5)28-26-29(24(23)21-11-16(3)8-9-17(21)4)19(14-34-26)12-22(30)27-13-20-7-6-10-32-20/h6-11,14-15,24H,12-13H2,1-5H3,(H,27,30)/t24-/m0/s1
• InChIKey: RJXZUQUMBAIBAY-DEOSSOPVSA-N
• XLogP: 5.13
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5S)-5-(2,5-dimethylphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (5S)-5-(2,5-dimethylphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98261014) is propan-2-yl (5S)-5-(2,5-dimethylphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (5S)-5-(2,5-dimethylphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (5S)-5-(2,5-dimethylphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@H](c2cc(C)ccc2C)N2C(CC(=O)NCc3ccco3)=CSC2=N1.

What is the InChIKey of propan-2-yl (5S)-5-(2,5-dimethylphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RJXZUQUMBAIBAY-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-15(2)33-25(31)23-18(5)28-26-29(24(23)21-11-16(3)8-9-17(21)4)19(14-34-26)12-22(30)27-13-20-7-6-10-32-20/h6-11,14-15,24H,12-13H2,1-5H3,(H,27,30)/t24-/m0/s1.

What are the key properties of propan-2-yl (5S)-5-(2,5-dimethylphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (5S)-5-(2,5-dimethylphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5S)-5-(2,5-dimethylphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98261014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).