ethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate

C18H17N5O4S2 — CID 135667047

IUPACethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccc3)c(=O)[nH]2)nc1C
InChIInChI=1S/C18H17N5O4S2/c1-3-27-16(26)14-10(2)19-17(29-14)20-12(24)9-28-18-21-15(25)13(22-23-18)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,19,20,24)(H,21,23,25)
InChIKeyMWQIDFGPNHNCMI-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.50
Rot. Bonds7

About ethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 135667047) has the molecular formula C18H17N5O4S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID135667047
Molecular FormulaC18H17N5O4S2
Molecular Weight431.50 g/mol
Exact Mass431.07
IUPAC Nameethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccc3)c(=O)[nH]2)nc1C
InChIInChI=1S/C18H17N5O4S2/c1-3-27-16(26)14-10(2)19-17(29-14)20-12(24)9-28-18-21-15(25)13(22-23-18)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,19,20,24)(H,21,23,25)
InChIKeyMWQIDFGPNHNCMI-UHFFFAOYSA-N
XLogP2.50
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]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 2-[[2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16764764
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7546098
N-(2-ethoxyphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135884034
ethyl 4-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate
CID 39773535
ethyl 4-methyl-2-[[2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
CID 7688151
ethyl 4-methyl-2-[(6-oxo-4-phenyl-5-propyl-1H-pyrimidin-2-yl)amino]-1,3-thiazole-5-carboxylate
CID 135894937
N-(2-acetylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 136687745
2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135996871
N-(2-methoxy-4-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996870
ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19729612
ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 2072961

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of 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) is ethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccc3)c(=O)[nH]2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is MWQIDFGPNHNCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S2/c1-3-27-16(26)14-10(2)19-17(29-14)20-12(24)9-28-18-21-15(25)13(22-23-18)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,19,20,24)(H,21,23,25).
What are the key properties of ethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 431.50 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 135667047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).