[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C23H21N3O3S2 — CID 29438718

About [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 29438718) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

• Compound Name: [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
• PubChem CID: 29438718
• Molecular Formula: C23H21N3O3S2
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.10
• IUPAC Name: [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
• SMILES: CCc1ccc(-c2nc(COC(=O)c3sc4nc5n(c(=O)c4c3C)CCC5)cs2)cc1
• InChI: InChI=1S/C23H21N3O3S2/c1-3-14-6-8-15(9-7-14)20-24-16(12-30-20)11-29-23(28)19-13(2)18-21(31-19)25-17-5-4-10-26(17)22(18)27/h6-9,12H,3-5,10-11H2,1-2H3
• InChIKey: ZXGVKUVBLHRLNT-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 74.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

The IUPAC name of [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 29438718) is [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

What is the SMILES notation for [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

The canonical SMILES for [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is CCc1ccc(-c2nc(COC(=O)c3sc4nc5n(c(=O)c4c3C)CCC5)cs2)cc1.

What is the InChIKey of [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

The InChIKey is ZXGVKUVBLHRLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-3-14-6-8-15(9-7-14)20-24-16(12-30-20)11-29-23(28)19-13(2)18-21(31-19)25-17-5-4-10-26(17)22(18)27/h6-9,12H,3-5,10-11H2,1-2H3.

What are the key properties of [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 29438718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).