ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C13H11F3N2O3S2 — CID 84558519

IUPACethyl 2-[(2-thiophen-2-ylacetyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cc2cccs2)nc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O3S2/c1-2-21-11(20)9-10(13(14,15)16)18-12(23-9)17-8(19)6-7-4-3-5-22-7/h3-5H,2,6H2,1H3,(H,17,18,19)
InChIKeyQUHULOYOCSCQDY-UHFFFAOYSA-N
MW364.37 g/mol
LogP3.58
Rot. Bonds5

About ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 84558519) has the molecular formula C13H11F3N2O3S2 and a molecular weight of 364.37 g/mol. Its IUPAC name is ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-thiophen-2-ylacetyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID84558519
Molecular FormulaC13H11F3N2O3S2
Molecular Weight364.37 g/mol
Exact Mass364.02
IUPAC Nameethyl 2-[(2-thiophen-2-ylacetyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cc2cccs2)nc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O3S2/c1-2-21-11(20)9-10(13(14,15)16)18-12(23-9)17-8(19)6-7-4-3-5-22-7/h3-5H,2,6H2,1H3,(H,17,18,19)
InChIKeyQUHULOYOCSCQDY-UHFFFAOYSA-N
XLogP3.58
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_E(2)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-{[(4-fluorophenyl)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 3921576
Ethyl 4-methyl-2-[(2-thienylcarbonyl)amino]-1,3-thiazole-5-carboxylate
CID 696042
2-[[(5-Ethyl-2-thiophenyl)-oxomethyl]amino]-4-methyl-5-thiazolecarboxylic acid ethyl ester
CID 1244006
Methyl 4-methyl-2-[(2-thienylacetyl)amino]-1,3-thiazole-5-carboxylate
CID 1247203
Methyl 5-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazole-4-carboxylate
CID 2298933
Ethyl 4-methyl-2-[2-(thiophene-2-carbonyl)hydrazinyl]-1,3-thiazole-5-carboxylate
CID 178322433
N-(5-acetyl-4-methylthiazol-2-yl)-2-(thiophen-2-yl)acetamide
CID 2474436
Ethyl 2-[[5-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4231282
Ethyl 4-methyl-2-(3-(thiophen-2-ylmethyl)ureido)thiazole-5-carboxylate
CID 45503670
Ethyl 2-[cyclopropyl(thiophen-2-ylacetyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 19589798
Methyl 5-[[6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate
CID 156790467
Ethyl 2-{[(5-chloro-2-thienyl)carbonyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 671705

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 84558519) is ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)Cc2cccs2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is QUHULOYOCSCQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3S2/c1-2-21-11(20)9-10(13(14,15)16)18-12(23-9)17-8(19)6-7-4-3-5-22-7/h3-5H,2,6H2,1H3,(H,17,18,19).
What are the key properties of ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 364.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 84558519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).