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

C25H21N3O4S — CID 3661338

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

ethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3661338) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is ethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3661338
• Molecular Formula: C25H21N3O4S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.13
• IUPAC Name: ethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(C)c4ccccc43)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C25H21N3O4S/c1-4-32-24(31)18-14(2)26-25-28(20(18)15-10-6-5-7-11-15)23(30)21(33-25)19-16-12-8-9-13-17(16)27(3)22(19)29/h5-13,20H,4H2,1-3H3
• InChIKey: UAIGMTCVTOGDRN-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3661338) is ethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(C)c4ccccc43)c(=O)n2C1c1ccccc1.

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

The InChIKey is UAIGMTCVTOGDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-4-32-24(31)18-14(2)26-25-28(20(18)15-10-6-5-7-11-15)23(30)21(33-25)19-16-12-8-9-13-17(16)27(3)22(19)29/h5-13,20H,4H2,1-3H3.

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

ethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 459.53 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3661338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).