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

C32H28ClN3O6S — CID 5164262

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

methyl 2-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5164262) has the molecular formula C32H28ClN3O6S and a molecular weight of 618.11 g/mol. Its IUPAC name is methyl 2-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5164262
• Molecular Formula: C32H28ClN3O6S
• Molecular Weight: 618.11 g/mol
• Exact Mass: 617.14
• IUPAC Name: methyl 2-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC)=C(C)N=3)ccc1OCC(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C32H28ClN3O6S/c1-4-41-25-15-20(13-14-24(25)42-18-27(37)35-23-12-8-11-22(33)17-23)16-26-30(38)36-29(21-9-6-5-7-10-21)28(31(39)40-3)19(2)34-32(36)43-26/h5-17,29H,4,18H2,1-3H3,(H,35,37)
• InChIKey: UUYAAJIBYGYJGH-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 108.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.11
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5164262) is methyl 2-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC)=C(C)N=3)ccc1OCC(=O)Nc1cccc(Cl)c1.

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

The InChIKey is UUYAAJIBYGYJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O6S/c1-4-41-25-15-20(13-14-24(25)42-18-27(37)35-23-12-8-11-22(33)17-23)16-26-30(38)36-29(21-9-6-5-7-10-21)28(31(39)40-3)19(2)34-32(36)43-26/h5-17,29H,4,18H2,1-3H3,(H,35,37).

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

methyl 2-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 618.11 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5164262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).