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

C18H17N5O3S2 — CID 7688151

IUPACethyl 4-methyl-2-[[2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ccc(-c3cccnc3)nn2)nc1C
InChIInChI=1S/C18H17N5O3S2/c1-3-26-17(25)16-11(2)20-18(28-16)21-14(24)10-27-15-7-6-13(22-23-15)12-5-4-8-19-9-12/h4-9H,3,10H2,1-2H3,(H,20,21,24)
InChIKeyVLZFYPQYWVPPGP-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.21
Rot. Bonds7

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

ethyl 4-methyl-2-[[2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 7688151) 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-3-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID7688151
Molecular FormulaC18H17N5O3S2
Molecular Weight415.50 g/mol
Exact Mass415.08
IUPAC Nameethyl 4-methyl-2-[[2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ccc(-c3cccnc3)nn2)nc1C
InChIInChI=1S/C18H17N5O3S2/c1-3-26-17(25)16-11(2)20-18(28-16)21-14(24)10-27-15-7-6-13(22-23-15)12-5-4-8-19-9-12/h4-9H,3,10H2,1-2H3,(H,20,21,24)
InChIKeyVLZFYPQYWVPPGP-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

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

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Launch Full Analysis

Related Compounds

ethyl 4-methyl-2-[[2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 6491392
ethyl 4-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate
CID 39773535
2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16916934
ethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 135667047
N-(3,5-dimethylphenyl)-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide
CID 16916887
N-(4-fluorophenyl)-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide
CID 16916908
ethyl 4-methyl-2-[[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 41019151
N-(3,5-dichlorophenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetamide
CID 7688154
ethyl 2-[2-[[2-(6-phenylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 7672383
methyl 2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3177770
ethyl 4-methyl-2-[[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 7662536
ethyl 2-[[2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16764764

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate (CID 7688151) is ethyl 4-methyl-2-[[2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2ccc(-c3cccnc3)nn2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is VLZFYPQYWVPPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S2/c1-3-26-17(25)16-11(2)20-18(28-16)21-14(24)10-27-15-7-6-13(22-23-15)12-5-4-8-19-9-12/h4-9H,3,10H2,1-2H3,(H,20,21,24).
What are the key properties of ethyl 4-methyl-2-[[2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[2-(6-pyridin-3-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-3-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7688151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).