methyl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H26N2O4S — CID 4629501

About methyl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4629501) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is methyl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4629501
• Molecular Formula: C27H26N2O4S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.16
• IUPAC Name: methyl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1ccc(C2C(C(=O)OC)=C(C)N=c3sc(=CC=Cc4ccccc4)c(=O)n32)cc1
• InChI: InChI=1S/C27H26N2O4S/c1-4-17-33-21-15-13-20(14-16-21)24-23(26(31)32-3)18(2)28-27-29(24)25(30)22(34-27)12-8-11-19-9-6-5-7-10-19/h5-16,24H,4,17H2,1-3H3
• InChIKey: DYNYINHJJIHGAD-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4629501) is methyl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccc(C2C(C(=O)OC)=C(C)N=c3sc(=CC=Cc4ccccc4)c(=O)n32)cc1.

What is the InChIKey of methyl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DYNYINHJJIHGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-4-17-33-21-15-13-20(14-16-21)24-23(26(31)32-3)18(2)28-27-29(24)25(30)22(34-27)12-8-11-19-9-6-5-7-10-19/h5-16,24H,4,17H2,1-3H3.

What are the key properties of methyl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4629501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).