3-(2-hydroxyethyl)-N,N,4-trimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazole-5-carboxamide

C16H18F3N3O2S — CID 24956125

IUPAC3-(2-hydroxyethyl)-N,N,4-trimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazole-5-carboxamide
SMILESCc1c(C(=O)N(C)C)s/c(=N/c2ccc(C(F)(F)F)cc2)n1CCO
InChIInChI=1S/C16H18F3N3O2S/c1-10-13(14(24)21(2)3)25-15(22(10)8-9-23)20-12-6-4-11(5-7-12)16(17,18)19/h4-7,23H,8-9H2,1-3H3/b20-15+
InChIKeyXJHOCXIYBWJPHE-HMMYKYKNSA-N
MW373.40 g/mol
LogP2.80
Rot. Bonds4

About 3-(2-hydroxyethyl)-N,N,4-trimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazole-5-carboxamide

3-(2-hydroxyethyl)-N,N,4-trimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazole-5-carboxamide (PubChem CID 24956125) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-N,N,4-trimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-N,N,4-trimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazole-5-carboxamide
PubChem CID24956125
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC Name3-(2-hydroxyethyl)-N,N,4-trimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazole-5-carboxamide
SMILESCc1c(C(=O)N(C)C)s/c(=N/c2ccc(C(F)(F)F)cc2)n1CCO
InChIInChI=1S/C16H18F3N3O2S/c1-10-13(14(24)21(2)3)25-15(22(10)8-9-23)20-12-6-4-11(5-7-12)16(17,18)19/h4-7,23H,8-9H2,1-3H3/b20-15+
InChIKeyXJHOCXIYBWJPHE-HMMYKYKNSA-N
XLogP2.80
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-N,N,4-trimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazole-5-carboxamide?
The IUPAC name of 3-(2-hydroxyethyl)-N,N,4-trimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazole-5-carboxamide (CID 24956125) is 3-(2-hydroxyethyl)-N,N,4-trimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 3-(2-hydroxyethyl)-N,N,4-trimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazole-5-carboxamide?
The canonical SMILES for 3-(2-hydroxyethyl)-N,N,4-trimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazole-5-carboxamide is Cc1c(C(=O)N(C)C)s/c(=N/c2ccc(C(F)(F)F)cc2)n1CCO.
What is the InChIKey of 3-(2-hydroxyethyl)-N,N,4-trimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazole-5-carboxamide?
The InChIKey is XJHOCXIYBWJPHE-HMMYKYKNSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c1-10-13(14(24)21(2)3)25-15(22(10)8-9-23)20-12-6-4-11(5-7-12)16(17,18)19/h4-7,23H,8-9H2,1-3H3/b20-15+.
What are the key properties of 3-(2-hydroxyethyl)-N,N,4-trimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazole-5-carboxamide?
3-(2-hydroxyethyl)-N,N,4-trimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazole-5-carboxamide has a molecular weight of 373.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-N,N,4-trimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24956125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).