methyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate

C18H19F3N2O3S — CID 1197561

IUPACmethyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CN(C(=O)c2ccc(C(F)(F)F)cc2)C(C)(C)C)n1
InChIInChI=1S/C18H19F3N2O3S/c1-17(2,3)23(9-14-22-13(10-27-14)16(25)26-4)15(24)11-5-7-12(8-6-11)18(19,20)21/h5-8,10H,9H2,1-4H3
InChIKeyJTNWYWIAWREGKA-UHFFFAOYSA-N
MW400.42 g/mol
LogP4.39
Rot. Bonds4

About methyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 1197561) has the molecular formula C18H19F3N2O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is methyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID1197561
Molecular FormulaC18H19F3N2O3S
Molecular Weight400.42 g/mol
Exact Mass400.11
IUPAC Namemethyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CN(C(=O)c2ccc(C(F)(F)F)cc2)C(C)(C)C)n1
InChIInChI=1S/C18H19F3N2O3S/c1-17(2,3)23(9-14-22-13(10-27-14)16(25)26-4)15(24)11-5-7-12(8-6-11)18(19,20)21/h5-8,10H,9H2,1-4H3
InChIKeyJTNWYWIAWREGKA-UHFFFAOYSA-N
XLogP4.39
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3347913
methyl 2-[[tert-butyl-(4-chloro-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766718
methyl 2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196527
ethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4222839
ethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3400603
methyl 2-[[tert-butyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766899
methyl 2-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 810952
methyl 2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 810949
ethyl 2-[[(4-tert-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4024013
methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3992564
methyl 2-[[(4-bromobenzoyl)-tert-butylamino]methyl]-1,3-oxazole-4-carboxylate
CID 1197447
N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42765640

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate (CID 1197561) is methyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(CN(C(=O)c2ccc(C(F)(F)F)cc2)C(C)(C)C)n1.
What is the InChIKey of methyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JTNWYWIAWREGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3S/c1-17(2,3)23(9-14-22-13(10-27-14)16(25)26-4)15(24)11-5-7-12(8-6-11)18(19,20)21/h5-8,10H,9H2,1-4H3.
What are the key properties of methyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 400.42 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 1197561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).