prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H27N3O6S — CID 98310646

About prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98310646) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98310646
• Molecular Formula: C26H27N3O6S
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.16
• IUPAC Name: prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccco3)N2[C@@H]1c1cccc(OC)c1OC
• InChI: InChI=1S/C26H27N3O6S/c1-5-11-35-25(31)22-16(2)28-26-29(23(22)19-9-6-10-20(32-3)24(19)33-4)17(15-36-26)13-21(30)27-14-18-8-7-12-34-18/h5-10,12,15,23H,1,11,13-14H2,2-4H3,(H,27,30)/t23-/m1/s1
• InChIKey: NZROHMVCBCFPOU-HSZRJFAPSA-N
• XLogP: 4.31
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98310646) is prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-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 prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccco3)N2[C@@H]1c1cccc(OC)c1OC.

What is the InChIKey of prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NZROHMVCBCFPOU-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-5-11-35-25(31)22-16(2)28-26-29(23(22)19-9-6-10-20(32-3)24(19)33-4)17(15-36-26)13-21(30)27-14-18-8-7-12-34-18/h5-10,12,15,23H,1,11,13-14H2,2-4H3,(H,27,30)/t23-/m1/s1.

What are the key properties of prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 509.58 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98310646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).