ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-[4-(4-phenylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H29N5O3S — CID 44521914

About ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-[4-(4-phenylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-[4-(4-phenylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 44521914) has the molecular formula C37H29N5O3S and a molecular weight of 623.74 g/mol. Its IUPAC name is ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-[4-(4-phenylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-[4-(4-phenylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 44521914
• Molecular Formula: C37H29N5O3S
• Molecular Weight: 623.74 g/mol
• Exact Mass: 623.20
• IUPAC Name: ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-[4-(4-phenylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(-n4cc(-c5ccc(-c6ccccc6)cc5)nn4)c3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C37H29N5O3S/c1-3-45-36(44)33-24(2)38-37-42(34(33)29-14-8-5-9-15-29)35(43)32(46-37)22-25-11-10-16-30(21-25)41-23-31(39-40-41)28-19-17-27(18-20-28)26-12-6-4-7-13-26/h4-23,34H,3H2,1-2H3/b32-22-
• InChIKey: KIGZIWNMOPVWAF-JDCMOKTRSA-N
• XLogP: 5.71
• TPSA: 91.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.74
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-[4-(4-phenylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 44521914) is ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-[4-(4-phenylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-[4-(4-phenylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(-n4cc(-c5ccc(-c6ccccc6)cc5)nn4)c3)c(=O)n2C1c1ccccc1.

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

The InChIKey is KIGZIWNMOPVWAF-JDCMOKTRSA-N. The full InChI is InChI=1S/C37H29N5O3S/c1-3-45-36(44)33-24(2)38-37-42(34(33)29-14-8-5-9-15-29)35(43)32(46-37)22-25-11-10-16-30(21-25)41-23-31(39-40-41)28-19-17-27(18-20-28)26-12-6-4-7-13-26/h4-23,34H,3H2,1-2H3/b32-22-.

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

ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-[4-(4-phenylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 623.74 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-[4-(4-phenylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 44521914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).