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

C38H29Cl2N3O4S — CID 21207512

About ethyl (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-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)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207512) has the molecular formula C38H29Cl2N3O4S and a molecular weight of 694.64 g/mol. Its IUPAC name is ethyl (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-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)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207512
• Molecular Formula: C38H29Cl2N3O4S
• Molecular Weight: 694.64 g/mol
• Exact Mass: 693.13
• IUPAC Name: ethyl (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)c(=O)n2C1c1cccc(OC)c1
• InChI: InChI=1S/C38H29Cl2N3O4S/c1-3-47-37(45)33-34(24-10-5-4-6-11-24)41-38-43(35(33)25-12-9-13-27(19-25)46-2)36(44)32(48-38)20-26-22-42(31-15-8-7-14-28(26)31)21-23-16-17-29(39)30(40)18-23/h4-20,22,35H,3,21H2,1-2H3/b32-20+
• InChIKey: HTBHGJBSSFQNPB-UZWMFBFFSA-N
• XLogP: 7.25
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.64
LogP ≤ 5	7.25
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)-3-oxo-7-phenyl-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)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207512) is ethyl (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-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)-3-oxo-7-phenyl-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)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)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)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HTBHGJBSSFQNPB-UZWMFBFFSA-N. The full InChI is InChI=1S/C38H29Cl2N3O4S/c1-3-47-37(45)33-34(24-10-5-4-6-11-24)41-38-43(35(33)25-12-9-13-27(19-25)46-2)36(44)32(48-38)20-26-22-42(31-15-8-7-14-28(26)31)21-23-16-17-29(39)30(40)18-23/h4-20,22,35H,3,21H2,1-2H3/b32-20+.

What are the key properties of ethyl (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-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)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 694.64 g/mol, XLogP of 7.25, 8 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)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).