ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C16H14ClF3N2O4S — CID 139229519

IUPACethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2C)nc1C(F)(F)F
InChIInChI=1S/C16H14ClF3N2O4S/c1-3-25-14(24)12-13(16(18,19)20)22-15(27-12)21-11(23)7-26-10-5-4-9(17)6-8(10)2/h4-6H,3,7H2,1-2H3,(H,21,22,23)
InChIKeyIPWSORLMEDHBGM-UHFFFAOYSA-N
MW422.81 g/mol
LogP4.32
Rot. Bonds6

About ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 139229519) has the molecular formula C16H14ClF3N2O4S and a molecular weight of 422.81 g/mol. Its IUPAC name is ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID139229519
Molecular FormulaC16H14ClF3N2O4S
Molecular Weight422.81 g/mol
Exact Mass422.03
IUPAC Nameethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2C)nc1C(F)(F)F
InChIInChI=1S/C16H14ClF3N2O4S/c1-3-25-14(24)12-13(16(18,19)20)22-15(27-12)21-11(23)7-26-10-5-4-9(17)6-8(10)2/h4-6H,3,7H2,1-2H3,(H,21,22,23)
InChIKeyIPWSORLMEDHBGM-UHFFFAOYSA-N
XLogP4.32
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.81
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 155528853
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CID 155529586
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CID 3146505
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CID 727311
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CID 4109843
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CID 886185
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CID 3707383
CID 3707383

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 139229519) is ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is IPWSORLMEDHBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O4S/c1-3-25-14(24)12-13(16(18,19)20)22-15(27-12)21-11(23)7-26-10-5-4-9(17)6-8(10)2/h4-6H,3,7H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 422.81 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 139229519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).