2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

C48H34Cl2N12O4S2 — CID 160962399

About 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 160962399) has the molecular formula C48H34Cl2N12O4S2 and a molecular weight of 977.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
• PubChem CID: 160962399
• Molecular Formula: C48H34Cl2N12O4S2
• Molecular Weight: 977.92 g/mol
• Exact Mass: 976.16
• IUPAC Name: 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
• SMILES: Cc1nc(-c2cnccn2)sc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1.Cc1nc(-c2cnccn2)sc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1
• InChI: InChI=1S/2C24H17ClN6O2S/c2*1-14-20(34-21(29-14)19-13-27-8-9-28-19)23(33)31-11-10-30-22(32)17-6-7-26-12-18(17)24(30,31)15-2-4-16(25)5-3-15/h2*2-9,12-13H,10-11H2,1H3
• InChIKey: SXEDGDBMPVCQKO-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 184.36 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.92
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?

The IUPAC name of 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 160962399) is 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.

What is the SMILES notation for 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?

The canonical SMILES for 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is Cc1nc(-c2cnccn2)sc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1.Cc1nc(-c2cnccn2)sc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?

The InChIKey is SXEDGDBMPVCQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H17ClN6O2S/c2*1-14-20(34-21(29-14)19-13-27-8-9-28-19)23(33)31-11-10-30-22(32)17-6-7-26-12-18(17)24(30,31)15-2-4-16(25)5-3-15/h2*2-9,12-13H,10-11H2,1H3.

What are the key properties of 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?

2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one has a molecular weight of 977.92 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 160962399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).