benzyl (2E)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H26N2O3S2 — CID 6264974

About benzyl (2E)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (2E)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6264974) has the molecular formula C29H26N2O3S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is benzyl (2E)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (2E)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6264974
• Molecular Formula: C29H26N2O3S2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.14
• IUPAC Name: benzyl (2E)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2cccs2)n2c(s/c(=C/c3ccc(C(C)C)cc3)c2=O)=N1
• InChI: InChI=1S/C29H26N2O3S2/c1-18(2)22-13-11-20(12-14-22)16-24-27(32)31-26(23-10-7-15-35-23)25(19(3)30-29(31)36-24)28(33)34-17-21-8-5-4-6-9-21/h4-16,18,26H,17H2,1-3H3/b24-16+
• InChIKey: GFYYBMXERJHDJH-LFVJCYFKSA-N
• XLogP: 5.16
• TPSA: 60.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2E)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl (2E)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6264974) is benzyl (2E)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl (2E)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl (2E)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cccs2)n2c(s/c(=C/c3ccc(C(C)C)cc3)c2=O)=N1.

What is the InChIKey of benzyl (2E)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GFYYBMXERJHDJH-LFVJCYFKSA-N. The full InChI is InChI=1S/C29H26N2O3S2/c1-18(2)22-13-11-20(12-14-22)16-24-27(32)31-26(23-10-7-15-35-23)25(19(3)30-29(31)36-24)28(33)34-17-21-8-5-4-6-9-21/h4-16,18,26H,17H2,1-3H3/b24-16+.

What are the key properties of benzyl (2E)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

benzyl (2E)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 514.67 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2E)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6264974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).