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

C17H17N5O3S2 — CID 3236416

IUPACethyl 4-methyl-2-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ncn(-c3ccccc3)n2)nc1C
InChIInChI=1S/C17H17N5O3S2/c1-3-25-15(24)14-11(2)19-17(27-14)20-13(23)9-26-16-18-10-22(21-16)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,19,20,23)
InChIKeyQWXVZDIRSSRJBB-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.94
Rot. Bonds7

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

ethyl 4-methyl-2-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 3236416) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID3236416
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Nameethyl 4-methyl-2-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ncn(-c3ccccc3)n2)nc1C
InChIInChI=1S/C17H17N5O3S2/c1-3-25-15(24)14-11(2)19-17(27-14)20-13(23)9-26-16-18-10-22(21-16)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,19,20,23)
InChIKeyQWXVZDIRSSRJBB-UHFFFAOYSA-N
XLogP2.94
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-methyl-2-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 4-methyl-2-({[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetyl}amino)-1,3-thiazole-5-carboxylate
CID 2171196
2-{2-[1-(2,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-4-methyl-thiazole-5-carboxylic acid ethyl ester
CID 647192
2-{2-[1-(2,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-4-methyl-thiazole-5-carboxylic acid methyl ester
CID 656243
2-{2-[1-(3,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-4-methyl-thiazole-5-carboxylic acid ethyl ester
CID 648502
ethyl 2-[benzyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2379803
(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl N-phenylcarbamate
CID 44136508
Ethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3184400
ethyl 2-(6-(1H-1,2,4-triazol-1-yl)pyridazine-3-carboxamido)-4-methylthiazole-5-carboxylate
CID 71805183
Methyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3195176
Ethyl 2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3195177
Ethyl 2-[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16552196
Ethyl 2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19729555

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (CID 3236416) is ethyl 4-methyl-2-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2ncn(-c3ccccc3)n2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is QWXVZDIRSSRJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-3-25-15(24)14-11(2)19-17(27-14)20-13(23)9-26-16-18-10-22(21-16)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,19,20,23).
What are the key properties of ethyl 4-methyl-2-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 403.49 g/mol, XLogP of 2.94, 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-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3236416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).