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

C33H27Cl2N3O4S — CID 21206751

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

ethyl (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21206751) has the molecular formula C33H27Cl2N3O4S and a molecular weight of 632.57 g/mol. Its IUPAC name is ethyl (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21206751
• Molecular Formula: C33H27Cl2N3O4S
• Molecular Weight: 632.57 g/mol
• Exact Mass: 631.11
• IUPAC Name: ethyl (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)c(=O)n2C1c1cccc(OC)c1
• InChI: InChI=1S/C33H27Cl2N3O4S/c1-4-42-32(40)29-19(2)36-33-38(30(29)21-8-7-9-23(15-21)41-3)31(39)28(43-33)16-22-18-37(27-11-6-5-10-24(22)27)17-20-12-13-25(34)26(35)14-20/h5-16,18,30H,4,17H2,1-3H3/b28-16+
• InChIKey: STWZCIWSIHEGOB-LQKURTRISA-N
• XLogP: 6.12
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.57
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21206751) is ethyl (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)c(=O)n2C1c1cccc(OC)c1.

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

The InChIKey is STWZCIWSIHEGOB-LQKURTRISA-N. The full InChI is InChI=1S/C33H27Cl2N3O4S/c1-4-42-32(40)29-19(2)36-33-38(30(29)21-8-7-9-23(15-21)41-3)31(39)28(43-33)16-22-18-37(27-11-6-5-10-24(22)27)17-20-12-13-25(34)26(35)14-20/h5-16,18,30H,4,17H2,1-3H3/b28-16+.

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

ethyl (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 632.57 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21206751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).