ethyl 4-methyl-2-[[2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate

C18H17N5O3S2 — CID 7688133

IUPACethyl 4-methyl-2-[[2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ccc(-c3ccccn3)nn2)nc1C
InChIInChI=1S/C18H17N5O3S2/c1-3-26-17(25)16-11(2)20-18(28-16)21-14(24)10-27-15-8-7-13(22-23-15)12-6-4-5-9-19-12/h4-9H,3,10H2,1-2H3,(H,20,21,24)
InChIKeyXCFZYHBPBXOOMW-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.21
Rot. Bonds7

About ethyl 4-methyl-2-[[2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 7688133) has the molecular formula C18H17N5O3S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID7688133
Molecular FormulaC18H17N5O3S2
Molecular Weight415.50 g/mol
Exact Mass415.08
IUPAC Nameethyl 4-methyl-2-[[2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ccc(-c3ccccn3)nn2)nc1C
InChIInChI=1S/C18H17N5O3S2/c1-3-26-17(25)16-11(2)20-18(28-16)21-14(24)10-27-15-8-7-13(22-23-15)12-6-4-5-9-19-12/h4-9H,3,10H2,1-2H3,(H,20,21,24)
InChIKeyXCFZYHBPBXOOMW-UHFFFAOYSA-N
XLogP3.21
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate (CID 7688133) is ethyl 4-methyl-2-[[2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2ccc(-c3ccccn3)nn2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is XCFZYHBPBXOOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S2/c1-3-26-17(25)16-11(2)20-18(28-16)21-14(24)10-27-15-8-7-13(22-23-15)12-6-4-5-9-19-12/h4-9H,3,10H2,1-2H3,(H,20,21,24).
What are the key properties of ethyl 4-methyl-2-[[2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 415.50 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7688133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).