prop-2-enyl 3-[2-(benzylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H27N3O4S — CID 42830123

About prop-2-enyl 3-[2-(benzylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl 3-[2-(benzylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42830123) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is prop-2-enyl 3-[2-(benzylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 3-[2-(benzylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42830123
• Molecular Formula: C27H27N3O4S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.17
• IUPAC Name: prop-2-enyl 3-[2-(benzylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2C1c1cccc(OC)c1
• InChI: InChI=1S/C27H27N3O4S/c1-4-13-34-26(32)24-18(2)29-27-30(25(24)20-11-8-12-22(14-20)33-3)21(17-35-27)15-23(31)28-16-19-9-6-5-7-10-19/h4-12,14,17,25H,1,13,15-16H2,2-3H3,(H,28,31)
• InChIKey: OAZXUKRTPNMNPU-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl 3-[2-(benzylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42830123) is prop-2-enyl 3-[2-(benzylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl 3-[2-(benzylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 3-[2-(benzylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2C1c1cccc(OC)c1.

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

The InChIKey is OAZXUKRTPNMNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-4-13-34-26(32)24-18(2)29-27-30(25(24)20-11-8-12-22(14-20)33-3)21(17-35-27)15-23(31)28-16-19-9-6-5-7-10-19/h4-12,14,17,25H,1,13,15-16H2,2-3H3,(H,28,31).

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

prop-2-enyl 3-[2-(benzylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 489.60 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-[2-(benzylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42830123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).