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

C26H19ClN4O2S — CID 59025818

IUPAC2-(4-chlorophenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCc1nc(-c2ccccc2)sc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1
InChIInChI=1S/C26H19ClN4O2S/c1-16-22(34-23(29-16)17-5-3-2-4-6-17)25(33)31-14-13-30-24(32)20-11-12-28-15-21(20)26(30,31)18-7-9-19(27)10-8-18/h2-12,15H,13-14H2,1H3
InChIKeyFFYWDXCJYNFJFM-UHFFFAOYSA-N
MW486.98 g/mol
LogP4.98
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(4-methyl-2-phenyl-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-phenyl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 59025818) has the molecular formula C26H19ClN4O2S and a molecular weight of 486.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(4-methyl-2-phenyl-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 Name2-(4-chlorophenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID59025818
Molecular FormulaC26H19ClN4O2S
Molecular Weight486.98 g/mol
Exact Mass486.09
IUPAC Name2-(4-chlorophenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCc1nc(-c2ccccc2)sc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1
InChIInChI=1S/C26H19ClN4O2S/c1-16-22(34-23(29-16)17-5-3-2-4-6-17)25(33)31-14-13-30-24(32)20-11-12-28-15-21(20)26(30,31)18-7-9-19(27)10-8-18/h2-12,15H,13-14H2,1H3
InChIKeyFFYWDXCJYNFJFM-UHFFFAOYSA-N
XLogP4.98
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(4-methyl-2-phenyl-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-phenyl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 59025818) is 2-(4-chlorophenyl)-3-(4-methyl-2-phenyl-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-phenyl-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-phenyl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is Cc1nc(-c2ccccc2)sc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(4-methyl-2-phenyl-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 FFYWDXCJYNFJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O2S/c1-16-22(34-23(29-16)17-5-3-2-4-6-17)25(33)31-14-13-30-24(32)20-11-12-28-15-21(20)26(30,31)18-7-9-19(27)10-8-18/h2-12,15H,13-14H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-(4-methyl-2-phenyl-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-phenyl-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 486.98 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(4-methyl-2-phenyl-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 59025818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).