ethyl (5S)-2-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H28ClN3O4S — CID 129443504

About ethyl (5S)-2-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-2-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443504) has the molecular formula C33H28ClN3O4S and a molecular weight of 598.12 g/mol. Its IUPAC name is ethyl (5S)-2-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129443504
• Molecular Formula: C33H28ClN3O4S
• Molecular Weight: 598.12 g/mol
• Exact Mass: 597.15
• IUPAC Name: ethyl (5S)-2-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc4ccccc4n3Cc3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C33H28ClN3O4S/c1-4-41-32(39)29-20(2)35-33-37(30(29)21-13-15-25(40-3)16-14-21)31(38)28(42-33)18-24-17-22-9-6-8-12-27(22)36(24)19-23-10-5-7-11-26(23)34/h5-18,30H,4,19H2,1-3H3/t30-/m0/s1
• InChIKey: NXRVFMXCCSPERO-PMERELPUSA-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 (5S)-2-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-2-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443504) is ethyl (5S)-2-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-2-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-2-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc4ccccc4n3Cc3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC)cc1.

What is the InChIKey of ethyl (5S)-2-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NXRVFMXCCSPERO-PMERELPUSA-N. The full InChI is InChI=1S/C33H28ClN3O4S/c1-4-41-32(39)29-20(2)35-33-37(30(29)21-13-15-25(40-3)16-14-21)31(38)28(42-33)18-24-17-22-9-6-8-12-27(22)36(24)19-23-10-5-7-11-26(23)34/h5-18,30H,4,19H2,1-3H3/t30-/m0/s1.

What are the key properties of ethyl (5S)-2-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-2-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methylidene]-5-(4-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 (5S)-2-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).