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

C19H13ClN4O2S — CID 59025907

IUPAC2-(4-chlorophenyl)-3-(1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C(c1cscn1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClN4O2S/c20-13-3-1-12(2-4-13)19-15-9-21-6-5-14(15)17(25)23(19)7-8-24(19)18(26)16-10-27-11-22-16/h1-6,9-11H,7-8H2
InChIKeyZDHFTZLLCVOALC-UHFFFAOYSA-N
MW396.86 g/mol
LogP3.00
Rot. Bonds2

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

2-(4-chlorophenyl)-3-(1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 59025907) has the molecular formula C19H13ClN4O2S and a molecular weight of 396.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(1,3-thiazole-4-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-(1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID59025907
Molecular FormulaC19H13ClN4O2S
Molecular Weight396.86 g/mol
Exact Mass396.04
IUPAC Name2-(4-chlorophenyl)-3-(1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C(c1cscn1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClN4O2S/c20-13-3-1-12(2-4-13)19-15-9-21-6-5-14(15)17(25)23(19)7-8-24(19)18(26)16-10-27-11-22-16/h1-6,9-11H,7-8H2
InChIKeyZDHFTZLLCVOALC-UHFFFAOYSA-N
XLogP3.00
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(1,3-thiazole-4-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-(1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 59025907) is 2-(4-chlorophenyl)-3-(1,3-thiazole-4-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-(1,3-thiazole-4-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-(1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is O=C(c1cscn1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is ZDHFTZLLCVOALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2S/c20-13-3-1-12(2-4-13)19-15-9-21-6-5-14(15)17(25)23(19)7-8-24(19)18(26)16-10-27-11-22-16/h1-6,9-11H,7-8H2.
What are the key properties of 2-(4-chlorophenyl)-3-(1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
2-(4-chlorophenyl)-3-(1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one has a molecular weight of 396.86 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 59025907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).