phenyl 7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C40H29N3O3S — CID 3649866

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

phenyl 7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3649866) has the molecular formula C40H29N3O3S and a molecular weight of 631.76 g/mol. Its IUPAC name is phenyl 7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: phenyl 7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3649866
• Molecular Formula: C40H29N3O3S
• Molecular Weight: 631.76 g/mol
• Exact Mass: 631.19
• IUPAC Name: phenyl 7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)Oc2ccccc2)C(c2ccccc2)n2c(sc(=Cc3cn(Cc4cccc5ccccc45)c4ccccc34)c2=O)=N1
• InChI: InChI=1S/C40H29N3O3S/c1-26-36(39(45)46-31-18-6-3-7-19-31)37(28-14-4-2-5-15-28)43-38(44)35(47-40(43)41-26)23-30-25-42(34-22-11-10-21-33(30)34)24-29-17-12-16-27-13-8-9-20-32(27)29/h2-23,25,37H,24H2,1H3
• InChIKey: WWAUYBQRLIBBRX-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.76
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of phenyl 7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3649866) is phenyl 7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for phenyl 7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)Oc2ccccc2)C(c2ccccc2)n2c(sc(=Cc3cn(Cc4cccc5ccccc45)c4ccccc34)c2=O)=N1.

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

The InChIKey is WWAUYBQRLIBBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N3O3S/c1-26-36(39(45)46-31-18-6-3-7-19-31)37(28-14-4-2-5-15-28)43-38(44)35(47-40(43)41-26)23-30-25-42(34-22-11-10-21-33(30)34)24-29-17-12-16-27-13-8-9-20-32(27)29/h2-23,25,37H,24H2,1H3.

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

phenyl 7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 631.76 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3649866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).