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

C20H15ClN4O2S — CID 59026024

IUPAC2-(4-chlorophenyl)-3-(2-methyl-1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCc1nc(C(=O)N2CCN3C(=O)c4ccncc4C23c2ccc(Cl)cc2)cs1
InChIInChI=1S/C20H15ClN4O2S/c1-12-23-17(11-28-12)19(27)25-9-8-24-18(26)15-6-7-22-10-16(15)20(24,25)13-2-4-14(21)5-3-13/h2-7,10-11H,8-9H2,1H3
InChIKeyQNNNVDVJFMEXNT-UHFFFAOYSA-N
MW410.89 g/mol
LogP3.31
Rot. Bonds2

About 2-(4-chlorophenyl)-3-(2-methyl-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-(2-methyl-1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 59026024) has the molecular formula C20H15ClN4O2S and a molecular weight of 410.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2-methyl-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-(2-methyl-1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID59026024
Molecular FormulaC20H15ClN4O2S
Molecular Weight410.89 g/mol
Exact Mass410.06
IUPAC Name2-(4-chlorophenyl)-3-(2-methyl-1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCc1nc(C(=O)N2CCN3C(=O)c4ccncc4C23c2ccc(Cl)cc2)cs1
InChIInChI=1S/C20H15ClN4O2S/c1-12-23-17(11-28-12)19(27)25-9-8-24-18(26)15-6-7-22-10-16(15)20(24,25)13-2-4-14(21)5-3-13/h2-7,10-11H,8-9H2,1H3
InChIKeyQNNNVDVJFMEXNT-UHFFFAOYSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenyl)-3-(2-methyl-1,3-thiazole-4-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-(2-methyl-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-(2-methyl-1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 59026024) is 2-(4-chlorophenyl)-3-(2-methyl-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-(2-methyl-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-(2-methyl-1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is Cc1nc(C(=O)N2CCN3C(=O)c4ccncc4C23c2ccc(Cl)cc2)cs1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2-methyl-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 QNNNVDVJFMEXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2S/c1-12-23-17(11-28-12)19(27)25-9-8-24-18(26)15-6-7-22-10-16(15)20(24,25)13-2-4-14(21)5-3-13/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-(2-methyl-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-(2-methyl-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 410.89 g/mol, XLogP of 3.31, 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-(2-methyl-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 59026024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).