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

C23H17N3O5S2 — CID 3746424

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

methyl 2-(1-acetyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3746424) has the molecular formula C23H17N3O5S2 and a molecular weight of 479.54 g/mol. Its IUPAC name is methyl 2-(1-acetyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(1-acetyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3746424
• Molecular Formula: C23H17N3O5S2
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.06
• IUPAC Name: methyl 2-(1-acetyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=C3C(=O)N(C(C)=O)c4ccccc43)c(=O)n2C1c1cccs1
• InChI: InChI=1S/C23H17N3O5S2/c1-11-16(22(30)31-3)18(15-9-6-10-32-15)26-21(29)19(33-23(26)24-11)17-13-7-4-5-8-14(13)25(12(2)27)20(17)28/h4-10,18H,1-3H3
• InChIKey: HOLYTRDABGWFDI-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 98.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-(1-acetyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3746424) is methyl 2-(1-acetyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-(1-acetyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=C3C(=O)N(C(C)=O)c4ccccc43)c(=O)n2C1c1cccs1.

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

The InChIKey is HOLYTRDABGWFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5S2/c1-11-16(22(30)31-3)18(15-9-6-10-32-15)26-21(29)19(33-23(26)24-11)17-13-7-4-5-8-14(13)25(12(2)27)20(17)28/h4-10,18H,1-3H3.

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

methyl 2-(1-acetyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 479.54 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(1-acetyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3746424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).