ethyl (2E,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H35Cl2N3O5S — CID 126042527

About ethyl (2E,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126042527) has the molecular formula C37H35Cl2N3O5S and a molecular weight of 704.68 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126042527
• Molecular Formula: C37H35Cl2N3O5S
• Molecular Weight: 704.68 g/mol
• Exact Mass: 703.17
• IUPAC Name: ethyl (2E,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(Cc4ccc(Cl)cc4Cl)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C37H35Cl2N3O5S/c1-7-46-36(44)33-21(4)40-37-42(34(33)23-13-15-30(47-20(2)3)31(16-23)45-6)35(43)32(48-37)18-27-22(5)41(29-11-9-8-10-26(27)29)19-24-12-14-25(38)17-28(24)39/h8-18,20,34H,7,19H2,1-6H3/b32-18+/t34-/m0/s1
• InChIKey: KNCJNTBUZTUHQT-OUPPTFFXSA-N
• XLogP: 7.21
• TPSA: 84.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.68
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126042527) is ethyl (2E,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(Cc4ccc(Cl)cc4Cl)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2E,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KNCJNTBUZTUHQT-OUPPTFFXSA-N. The full InChI is InChI=1S/C37H35Cl2N3O5S/c1-7-46-36(44)33-21(4)40-37-42(34(33)23-13-15-30(47-20(2)3)31(16-23)45-6)35(43)32(48-37)18-27-22(5)41(29-11-9-8-10-26(27)29)19-24-12-14-25(38)17-28(24)39/h8-18,20,34H,7,19H2,1-6H3/b32-18+/t34-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 704.68 g/mol, XLogP of 7.21, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126042527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).