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

C24H16ClN5O2S — CID 59025955

IUPAC2-(4-chlorophenyl)-3-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C(c1csc(-c2ccncc2)n1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClN5O2S/c25-17-3-1-16(2-4-17)24-19-13-27-10-7-18(19)22(31)29(24)11-12-30(24)23(32)20-14-33-21(28-20)15-5-8-26-9-6-15/h1-10,13-14H,11-12H2
InChIKeyVESILPJNPBIHBR-UHFFFAOYSA-N
MW473.95 g/mol
LogP4.07
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(2-pyridin-4-yl-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-pyridin-4-yl-1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 59025955) has the molecular formula C24H16ClN5O2S and a molecular weight of 473.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2-pyridin-4-yl-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-pyridin-4-yl-1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID59025955
Molecular FormulaC24H16ClN5O2S
Molecular Weight473.95 g/mol
Exact Mass473.07
IUPAC Name2-(4-chlorophenyl)-3-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C(c1csc(-c2ccncc2)n1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClN5O2S/c25-17-3-1-16(2-4-17)24-19-13-27-10-7-18(19)22(31)29(24)11-12-30(24)23(32)20-14-33-21(28-20)15-5-8-26-9-6-15/h1-10,13-14H,11-12H2
InChIKeyVESILPJNPBIHBR-UHFFFAOYSA-N
XLogP4.07
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.95
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-3-(2-pyridin-4-yl-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-pyridin-4-yl-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-pyridin-4-yl-1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 59025955) is 2-(4-chlorophenyl)-3-(2-pyridin-4-yl-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-pyridin-4-yl-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-pyridin-4-yl-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(c1csc(-c2ccncc2)n1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2-pyridin-4-yl-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 VESILPJNPBIHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5O2S/c25-17-3-1-16(2-4-17)24-19-13-27-10-7-18(19)22(31)29(24)11-12-30(24)23(32)20-14-33-21(28-20)15-5-8-26-9-6-15/h1-10,13-14H,11-12H2.
What are the key properties of 2-(4-chlorophenyl)-3-(2-pyridin-4-yl-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-pyridin-4-yl-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 473.95 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(2-pyridin-4-yl-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 59025955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).