ethyl 7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H27N3O4S — CID 3712175

About ethyl 7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3712175) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is ethyl 7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3712175
• Molecular Formula: C29H27N3O4S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.17
• IUPAC Name: ethyl 7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCN1C(=O)C(=c2sc3n(c2=O)C(C=Cc2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C29H27N3O4S/c1-4-17-31-21-14-10-9-13-20(21)24(26(31)33)25-27(34)32-22(16-15-19-11-7-6-8-12-19)23(28(35)36-5-2)18(3)30-29(32)37-25/h6-16,22H,4-5,17H2,1-3H3
• InChIKey: ICQRHWZTRCOZOC-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3712175) is ethyl 7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCN1C(=O)C(=c2sc3n(c2=O)C(C=Cc2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21.

What is the InChIKey of ethyl 7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ICQRHWZTRCOZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4S/c1-4-17-31-21-14-10-9-13-20(21)24(26(31)33)25-27(34)32-22(16-15-19-11-7-6-8-12-19)23(28(35)36-5-2)18(3)30-29(32)37-25/h6-16,22H,4-5,17H2,1-3H3.

What are the key properties of ethyl 7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3712175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).