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

C33H28ClN3O4S — CID 2717255

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

ethyl (2Z,5R)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2717255) has the molecular formula C33H28ClN3O4S and a molecular weight of 598.12 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2717255
• Molecular Formula: C33H28ClN3O4S
• Molecular Weight: 598.12 g/mol
• Exact Mass: 597.15
• IUPAC Name: ethyl (2Z,5R)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2-methoxyphenyl)-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)n2[C@@H]1c1ccccc1OC
• InChI: InChI=1S/C33H28ClN3O4S/c1-4-41-32(39)29-20(2)35-33-37(30(29)24-13-7-10-16-27(24)40-3)31(38)28(42-33)17-22-19-36(26-15-9-6-12-23(22)26)18-21-11-5-8-14-25(21)34/h5-17,19,30H,4,18H2,1-3H3/b28-17-/t30-/m1/s1
• InChIKey: BWHRXXVLWMBIOX-OBDCIHEFSA-N
• XLogP: 5.46
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.12
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2717255) is ethyl (2Z,5R)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2-methoxyphenyl)-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)n2[C@@H]1c1ccccc1OC.

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

The InChIKey is BWHRXXVLWMBIOX-OBDCIHEFSA-N. The full InChI is InChI=1S/C33H28ClN3O4S/c1-4-41-32(39)29-20(2)35-33-37(30(29)24-13-7-10-16-27(24)40-3)31(38)28(42-33)17-22-19-36(26-15-9-6-12-23(22)26)18-21-11-5-8-14-25(21)34/h5-17,19,30H,4,18H2,1-3H3/b28-17-/t30-/m1/s1.

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

ethyl (2Z,5R)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 598.12 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2717255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).