ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H27N3O6S — CID 3126642

About ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3126642) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3126642
• Molecular Formula: C28H27N3O6S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.16
• IUPAC Name: ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C28H27N3O6S/c1-6-30-18-11-9-8-10-17(18)22(25(30)32)24-26(33)31-23(16-12-13-19(35-4)20(14-16)36-5)21(27(34)37-7-2)15(3)29-28(31)38-24/h8-14,23H,6-7H2,1-5H3/b24-22-
• InChIKey: NNEPSGQTFDZIQS-GYHWCHFESA-N
• XLogP: 2.55
• TPSA: 99.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3126642) is ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2C1c1ccc(OC)c(OC)c1.

What is the InChIKey of ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NNEPSGQTFDZIQS-GYHWCHFESA-N. The full InChI is InChI=1S/C28H27N3O6S/c1-6-30-18-11-9-8-10-17(18)22(25(30)32)24-26(33)31-23(16-12-13-19(35-4)20(14-16)36-5)21(27(34)37-7-2)15(3)29-28(31)38-24/h8-14,23H,6-7H2,1-5H3/b24-22-.

What are the key properties of ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 533.61 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3126642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).