ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H30ClN3O4S — CID 126043654

About ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126043654) has the molecular formula C30H30ClN3O4S and a molecular weight of 564.11 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126043654
• Molecular Formula: C30H30ClN3O4S
• Molecular Weight: 564.11 g/mol
• Exact Mass: 563.16
• IUPAC Name: ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3c(C)n(C)c4ccccc34)c2=O)=N1
• InChI: InChI=1S/C30H30ClN3O4S/c1-6-10-22-26(29(36)38-7-2)27(21-15-18(31)13-14-24(21)37-5)34-28(35)25(39-30(34)32-22)16-20-17(3)33(4)23-12-9-8-11-19(20)23/h8-9,11-16,27H,6-7,10H2,1-5H3/b25-16+/t27-/m0/s1
• InChIKey: MERJEEQJJUONKA-QPJBPQEWSA-N
• XLogP: 5.04
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.11
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126043654) is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3c(C)n(C)c4ccccc34)c2=O)=N1.

What is the InChIKey of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MERJEEQJJUONKA-QPJBPQEWSA-N. The full InChI is InChI=1S/C30H30ClN3O4S/c1-6-10-22-26(29(36)38-7-2)27(21-15-18(31)13-14-24(21)37-5)34-28(35)25(39-30(34)32-22)16-20-17(3)33(4)23-12-9-8-11-19(20)23/h8-9,11-16,27H,6-7,10H2,1-5H3/b25-16+/t27-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 564.11 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126043654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).