ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H27Cl2N3O5S — CID 99652140

About ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99652140) has the molecular formula C34H27Cl2N3O5S and a molecular weight of 660.58 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99652140
• Molecular Formula: C34H27Cl2N3O5S
• Molecular Weight: 660.58 g/mol
• Exact Mass: 659.10
• IUPAC Name: ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-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]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H27Cl2N3O5S/c1-4-42-33(41)30-18(2)37-34-39(31(30)20-10-12-27-28(13-20)44-17-43-27)32(40)29(45-34)15-24-19(3)38(26-8-6-5-7-23(24)26)16-21-9-11-22(35)14-25(21)36/h5-15,31H,4,16-17H2,1-3H3/b29-15-/t31-/m1/s1
• InChIKey: NUONTEVIMYBBCX-JJHILCALSA-N
• XLogP: 6.15
• TPSA: 84.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.58
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99652140) is ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-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]1c1ccc2c(c1)OCO2.

What is the InChIKey of ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NUONTEVIMYBBCX-JJHILCALSA-N. The full InChI is InChI=1S/C34H27Cl2N3O5S/c1-4-42-33(41)30-18(2)37-34-39(31(30)20-10-12-27-28(13-20)44-17-43-27)32(40)29(45-34)15-24-19(3)38(26-8-6-5-7-23(24)26)16-21-9-11-22(35)14-25(21)36/h5-15,31H,4,16-17H2,1-3H3/b29-15-/t31-/m1/s1.

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

ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 660.58 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99652140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).