ethyl 2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H35N3O7S — CID 4075268

About ethyl 2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4075268) has the molecular formula C35H35N3O7S and a molecular weight of 641.75 g/mol. Its IUPAC name is ethyl 2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4075268
• Molecular Formula: C35H35N3O7S
• Molecular Weight: 641.75 g/mol
• Exact Mass: 641.22
• IUPAC Name: ethyl 2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)Nc4ccccc4)c(OCC)c3)c(=O)n2C1c1ccccc1OCC
• InChI: InChI=1S/C35H35N3O7S/c1-5-42-26-16-12-11-15-25(26)32-31(34(41)44-7-3)22(4)36-35-38(32)33(40)29(46-35)20-23-17-18-27(28(19-23)43-6-2)45-21-30(39)37-24-13-9-8-10-14-24/h8-20,32H,5-7,21H2,1-4H3,(H,37,39)
• InChIKey: GOPIUZAOUKPUMA-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 117.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.75
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4075268) is ethyl 2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)Nc4ccccc4)c(OCC)c3)c(=O)n2C1c1ccccc1OCC.

What is the InChIKey of ethyl 2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GOPIUZAOUKPUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O7S/c1-5-42-26-16-12-11-15-25(26)32-31(34(41)44-7-3)22(4)36-35-38(32)33(40)29(46-35)20-23-17-18-27(28(19-23)43-6-2)45-21-30(39)37-24-13-9-8-10-14-24/h8-20,32H,5-7,21H2,1-4H3,(H,37,39).

What are the key properties of ethyl 2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 641.75 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4075268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).