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

C37H31N3O4S — CID 126003000

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

ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(5-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126003000) has the molecular formula C37H31N3O4S and a molecular weight of 613.74 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(5-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(5-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126003000
• Molecular Formula: C37H31N3O4S
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.20
• IUPAC Name: ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(5-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(-c4ccccc4)[nH]c4ccc(C)cc34)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C37H31N3O4S/c1-5-44-36(42)31-22(3)38-37-40(34(31)32-25-14-10-9-11-23(25)16-18-29(32)43-4)35(41)30(45-37)20-27-26-19-21(2)15-17-28(26)39-33(27)24-12-7-6-8-13-24/h6-20,34,39H,5H2,1-4H3/b30-20+/t34-/m1/s1
• InChIKey: DHOKBVPSJNVNCO-HOQWGYMXSA-N
• XLogP: 6.42
• TPSA: 85.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(5-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126003000) is ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(5-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(5-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(-c4ccccc4)[nH]c4ccc(C)cc34)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is DHOKBVPSJNVNCO-HOQWGYMXSA-N. The full InChI is InChI=1S/C37H31N3O4S/c1-5-44-36(42)31-22(3)38-37-40(34(31)32-25-14-10-9-11-23(25)16-18-29(32)43-4)35(41)30(45-37)20-27-26-19-21(2)15-17-28(26)39-33(27)24-12-7-6-8-13-24/h6-20,34,39H,5H2,1-4H3/b30-20+/t34-/m1/s1.

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

ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(5-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 613.74 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(5-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126003000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).