ethyl (2Z)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H30ClN3O5S — CID 21229002

About ethyl (2Z)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21229002) has the molecular formula C34H30ClN3O5S and a molecular weight of 628.15 g/mol. Its IUPAC name is ethyl (2Z)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21229002
• Molecular Formula: C34H30ClN3O5S
• Molecular Weight: 628.15 g/mol
• Exact Mass: 627.16
• IUPAC Name: ethyl (2Z)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccccc4Cl)c4ccccc34)c(=O)n2C1c1cc(OC)ccc1OC
• InChI: InChI=1S/C34H30ClN3O5S/c1-5-43-33(40)30-20(2)36-34-38(31(30)25-17-23(41-3)14-15-28(25)42-4)32(39)29(44-34)16-22-19-37(27-13-9-7-11-24(22)27)18-21-10-6-8-12-26(21)35/h6-17,19,31H,5,18H2,1-4H3/b29-16-
• InChIKey: WXJOOHICUSUKAK-MWLSYYOVSA-N
• XLogP: 5.47
• TPSA: 84.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.15
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21229002) is ethyl (2Z)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccccc4Cl)c4ccccc34)c(=O)n2C1c1cc(OC)ccc1OC.

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

The InChIKey is WXJOOHICUSUKAK-MWLSYYOVSA-N. The full InChI is InChI=1S/C34H30ClN3O5S/c1-5-43-33(40)30-20(2)36-34-38(31(30)25-17-23(41-3)14-15-28(25)42-4)32(39)29(44-34)16-22-19-37(27-13-9-7-11-24(22)27)18-21-10-6-8-12-26(21)35/h6-17,19,31H,5,18H2,1-4H3/b29-16-.

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

ethyl (2Z)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 628.15 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21229002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).