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

C25H18ClN5O2S — CID 59025924

IUPAC2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCc1nc(-c2cccnc2)sc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClN5O2S/c1-15-21(34-22(29-15)16-3-2-9-27-13-16)24(33)31-12-11-30-23(32)19-8-10-28-14-20(19)25(30,31)17-4-6-18(26)7-5-17/h2-10,13-14H,11-12H2,1H3
InChIKeyBTVYPYDQHWDNIF-UHFFFAOYSA-N
MW487.97 g/mol
LogP4.37
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-3-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-pyridin-3-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 59025924) has the molecular formula C25H18ClN5O2S and a molecular weight of 487.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-3-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 Name2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID59025924
Molecular FormulaC25H18ClN5O2S
Molecular Weight487.97 g/mol
Exact Mass487.09
IUPAC Name2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCc1nc(-c2cccnc2)sc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClN5O2S/c1-15-21(34-22(29-15)16-3-2-9-27-13-16)24(33)31-12-11-30-23(32)19-8-10-28-14-20(19)25(30,31)17-4-6-18(26)7-5-17/h2-10,13-14H,11-12H2,1H3
InChIKeyBTVYPYDQHWDNIF-UHFFFAOYSA-N
XLogP4.37
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-3-yl-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-pyridin-3-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-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 59025924) is 2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-3-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-pyridin-3-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-pyridin-3-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(-c2cccnc2)sc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-3-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 BTVYPYDQHWDNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O2S/c1-15-21(34-22(29-15)16-3-2-9-27-13-16)24(33)31-12-11-30-23(32)19-8-10-28-14-20(19)25(30,31)17-4-6-18(26)7-5-17/h2-10,13-14H,11-12H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-(4-methyl-2-pyridin-3-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-pyridin-3-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 487.97 g/mol, XLogP of 4.37, 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-(4-methyl-2-pyridin-3-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 59025924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).