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

C17H16ClN5O3S — CID 155532706

IUPACethyl 2-[[2-[4-(4-chlorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2cc(-c3ccc(Cl)cc3)nn2)nc1C
InChIInChI=1S/C17H16ClN5O3S/c1-3-26-16(25)15-10(2)19-17(27-15)20-14(24)9-23-8-13(21-22-23)11-4-6-12(18)7-5-11/h4-8H,3,9H2,1-2H3,(H,19,20,24)
InChIKeyYXHPIYBBUMHWIJ-UHFFFAOYSA-N
MW405.87 g/mol
LogP3.18
Rot. Bonds6

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

ethyl 2-[[2-[4-(4-chlorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 155532706) has the molecular formula C17H16ClN5O3S and a molecular weight of 405.87 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(4-chlorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(4-chlorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID155532706
Molecular FormulaC17H16ClN5O3S
Molecular Weight405.87 g/mol
Exact Mass405.07
IUPAC Nameethyl 2-[[2-[4-(4-chlorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2cc(-c3ccc(Cl)cc3)nn2)nc1C
InChIInChI=1S/C17H16ClN5O3S/c1-3-26-16(25)15-10(2)19-17(27-15)20-14(24)9-23-8-13(21-22-23)11-4-6-12(18)7-5-11/h4-8H,3,9H2,1-2H3,(H,19,20,24)
InChIKeyYXHPIYBBUMHWIJ-UHFFFAOYSA-N
XLogP3.18
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.87
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(4-chlorophenyl)triazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 155518758
Ethyl 2-[[2-[4-(4-fluorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 155524604
Ethyl 4-methyl-2-[[2-(4-pyridin-4-yltriazol-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 155536335
Ethyl 2-[[2-[4-(2-chlorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 155545539
Ethyl 2-[[2-[4-(4-cyanophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 155567046
Ethyl 4-methyl-2-[[2-[4-(4-nitrophenyl)triazol-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 155559993
Ethyl 2-[[2-[4-(4-methoxyphenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 155568865
ethyl 4-methyl-2-{2-[(1-methyl-5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamido}-1,3-thiazole-5-carboxylate
CID 16801721
Ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 42606094
[4-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(2R)-2-ethyl-2-methylpyrrolidin-1-yl]pyrazine-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl acetate;hydrochloride
CID 158570791
6-(4-Chlorophenyl)-3-methylimidazo[2,1-B]thiazole-2-carboxylic acid ethyl ester
CID 675509
Ethyl 4-methyl-2-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 40051763

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(4-chlorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(4-chlorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 155532706) is ethyl 2-[[2-[4-(4-chlorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(4-chlorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(4-chlorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)Cn2cc(-c3ccc(Cl)cc3)nn2)nc1C.
What is the InChIKey of ethyl 2-[[2-[4-(4-chlorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is YXHPIYBBUMHWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3S/c1-3-26-16(25)15-10(2)19-17(27-15)20-14(24)9-23-8-13(21-22-23)11-4-6-12(18)7-5-11/h4-8H,3,9H2,1-2H3,(H,19,20,24).
What are the key properties of ethyl 2-[[2-[4-(4-chlorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-[4-(4-chlorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 405.87 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(4-chlorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 155532706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).