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

C14H9Cl2F3N2O3S — CID 84558887

IUPACethyl 2-[(3,4-dichlorobenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(Cl)c(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C14H9Cl2F3N2O3S/c1-2-24-12(23)9-10(14(17,18)19)20-13(25-9)21-11(22)6-3-4-7(15)8(16)5-6/h3-5H,2H2,1H3,(H,20,21,22)
InChIKeyYDXDYJSTEHASCH-UHFFFAOYSA-N
MW413.20 g/mol
LogP4.90
Rot. Bonds4

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

ethyl 2-[(3,4-dichlorobenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 84558887) has the molecular formula C14H9Cl2F3N2O3S and a molecular weight of 413.20 g/mol. Its IUPAC name is ethyl 2-[(3,4-dichlorobenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,4-dichlorobenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID84558887
Molecular FormulaC14H9Cl2F3N2O3S
Molecular Weight413.20 g/mol
Exact Mass411.97
IUPAC Nameethyl 2-[(3,4-dichlorobenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(Cl)c(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C14H9Cl2F3N2O3S/c1-2-24-12(23)9-10(14(17,18)19)20-13(25-9)21-11(22)6-3-4-7(15)8(16)5-6/h3-5H,2H2,1H3,(H,20,21,22)
InChIKeyYDXDYJSTEHASCH-UHFFFAOYSA-N
XLogP4.90
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.20
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-dichlorobenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3,4-dichlorobenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 84558887) is ethyl 2-[(3,4-dichlorobenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3,4-dichlorobenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3,4-dichlorobenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(Cl)c(Cl)c2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[(3,4-dichlorobenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is YDXDYJSTEHASCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N2O3S/c1-2-24-12(23)9-10(14(17,18)19)20-13(25-9)21-11(22)6-3-4-7(15)8(16)5-6/h3-5H,2H2,1H3,(H,20,21,22).
What are the key properties of ethyl 2-[(3,4-dichlorobenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[(3,4-dichlorobenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 413.20 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-dichlorobenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 84558887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).