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

C18H17N5O3S2 — CID 6491392

IUPACethyl 4-methyl-2-[[2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ncc(-c3ccccc3)nn2)nc1C
InChIInChI=1S/C18H17N5O3S2/c1-3-26-16(25)15-11(2)20-18(28-15)21-14(24)10-27-17-19-9-13(22-23-17)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,20,21,24)
InChIKeyCNDAUSACNTZAAK-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.21
Rot. Bonds7

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

ethyl 4-methyl-2-[[2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 6491392) has the molecular formula C18H17N5O3S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID6491392
Molecular FormulaC18H17N5O3S2
Molecular Weight415.50 g/mol
Exact Mass415.08
IUPAC Nameethyl 4-methyl-2-[[2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ncc(-c3ccccc3)nn2)nc1C
InChIInChI=1S/C18H17N5O3S2/c1-3-26-16(25)15-11(2)20-18(28-15)21-14(24)10-27-17-19-9-13(22-23-17)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,20,21,24)
InChIKeyCNDAUSACNTZAAK-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-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-methyl-2-[[2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
CID 7688151
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
ethyl 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate
CID 2963012
ethyl 4-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate
CID 39773535
ethyl 2-[[2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17263439
ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 2072961
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7546098
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
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-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19729612
ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17269423
ethyl 2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17301643

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (CID 6491392) is ethyl 4-methyl-2-[[2-[(6-phenyl-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-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2ncc(-c3ccccc3)nn2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is CNDAUSACNTZAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S2/c1-3-26-16(25)15-11(2)20-18(28-15)21-14(24)10-27-17-19-9-13(22-23-17)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,20,21,24).
What are the key properties of ethyl 4-methyl-2-[[2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]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-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6491392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).