ethyl 4-[[2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate

C24H21N5O3S2 — CID 16916911

IUPACethyl 4-[[2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccc(-c3sc(-c4cccnc4)nc3C)nn2)cc1
InChIInChI=1S/C24H21N5O3S2/c1-3-32-24(31)16-6-8-18(9-7-16)27-20(30)14-33-21-11-10-19(28-29-21)22-15(2)26-23(34-22)17-5-4-12-25-13-17/h4-13H,3,14H2,1-2H3,(H,27,30)
InChIKeyUQTOFPGXGQRLNX-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.88
Rot. Bonds8

About ethyl 4-[[2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate

ethyl 4-[[2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate (PubChem CID 16916911) has the molecular formula C24H21N5O3S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is ethyl 4-[[2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
PubChem CID16916911
Molecular FormulaC24H21N5O3S2
Molecular Weight491.60 g/mol
Exact Mass491.11
IUPAC Nameethyl 4-[[2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccc(-c3sc(-c4cccnc4)nc3C)nn2)cc1
InChIInChI=1S/C24H21N5O3S2/c1-3-32-24(31)16-6-8-18(9-7-16)27-20(30)14-33-21-11-10-19(28-29-21)22-15(2)26-23(34-22)17-5-4-12-25-13-17/h4-13H,3,14H2,1-2H3,(H,27,30)
InChIKeyUQTOFPGXGQRLNX-UHFFFAOYSA-N
XLogP4.88
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate (CID 16916911) is ethyl 4-[[2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2ccc(-c3sc(-c4cccnc4)nc3C)nn2)cc1.
What is the InChIKey of ethyl 4-[[2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is UQTOFPGXGQRLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S2/c1-3-32-24(31)16-6-8-18(9-7-16)27-20(30)14-33-21-11-10-19(28-29-21)22-15(2)26-23(34-22)17-5-4-12-25-13-17/h4-13H,3,14H2,1-2H3,(H,27,30).
What are the key properties of ethyl 4-[[2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 491.60 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 16916911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).