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

C29H30N2O4S — CID 4629707

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

propan-2-yl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4629707) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is propan-2-yl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4629707
• Molecular Formula: C29H30N2O4S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.19
• IUPAC Name: propan-2-yl 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)=C(C)N=c3sc(=CC=Cc4ccccc4)c(=O)n32)cc1
• InChI: InChI=1S/C29H30N2O4S/c1-5-18-34-23-16-14-22(15-17-23)26-25(28(33)35-19(2)3)20(4)30-29-31(26)27(32)24(36-29)13-9-12-21-10-7-6-8-11-21/h6-17,19,26H,5,18H2,1-4H3
• InChIKey: PRQJBAJBGQLVPT-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4629707) is propan-2-yl 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 propan-2-yl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 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)=C(C)N=c3sc(=CC=Cc4ccccc4)c(=O)n32)cc1.

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

The InChIKey is PRQJBAJBGQLVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-5-18-34-23-16-14-22(15-17-23)26-25(28(33)35-19(2)3)20(4)30-29-31(26)27(32)24(36-29)13-9-12-21-10-7-6-8-11-21/h6-17,19,26H,5,18H2,1-4H3.

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

propan-2-yl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 502.64 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4629707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).