ethyl 2-anilino-4-(trichloromethyl)-1,3-thiazole-5-carboxylate

C13H11Cl3N2O2S — CID 11793243

IUPACethyl 2-anilino-4-(trichloromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccccc2)nc1C(Cl)(Cl)Cl
InChIInChI=1S/C13H11Cl3N2O2S/c1-2-20-11(19)9-10(13(14,15)16)18-12(21-9)17-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,17,18)
InChIKeySMHCYNWYMHLXBM-UHFFFAOYSA-N
MW365.67 g/mol
LogP4.89
Rot. Bonds4

About ethyl 2-anilino-4-(trichloromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-anilino-4-(trichloromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 11793243) has the molecular formula C13H11Cl3N2O2S and a molecular weight of 365.67 g/mol. Its IUPAC name is ethyl 2-anilino-4-(trichloromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-anilino-4-(trichloromethyl)-1,3-thiazole-5-carboxylate
PubChem CID11793243
Molecular FormulaC13H11Cl3N2O2S
Molecular Weight365.67 g/mol
Exact Mass363.96
IUPAC Nameethyl 2-anilino-4-(trichloromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccccc2)nc1C(Cl)(Cl)Cl
InChIInChI=1S/C13H11Cl3N2O2S/c1-2-20-11(19)9-10(13(14,15)16)18-12(21-9)17-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,17,18)
InChIKeySMHCYNWYMHLXBM-UHFFFAOYSA-N
XLogP4.89
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.67
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-anilino-4-(trichloromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-anilino-4-(trichloromethyl)-1,3-thiazole-5-carboxylate (CID 11793243) is ethyl 2-anilino-4-(trichloromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-anilino-4-(trichloromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-anilino-4-(trichloromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccccc2)nc1C(Cl)(Cl)Cl.
What is the InChIKey of ethyl 2-anilino-4-(trichloromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is SMHCYNWYMHLXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N2O2S/c1-2-20-11(19)9-10(13(14,15)16)18-12(21-9)17-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 2-anilino-4-(trichloromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-anilino-4-(trichloromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 365.67 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anilino-4-(trichloromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 11793243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).