2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-thiazol-2-yl]guanidine

C12H10ClF3N4OS — CID 18830443

IUPAC2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=NC1=NC(=O)C(Cc2cc(C(F)(F)F)ccc2Cl)S1
InChIInChI=1S/C12H10ClF3N4OS/c13-7-2-1-6(12(14,15)16)3-5(7)4-8-9(21)19-11(22-8)20-10(17)18/h1-3,8H,4H2,(H4,17,18,19,20,21)
InChIKeyZRNQTYUMNVYBRM-UHFFFAOYSA-N
MW350.75 g/mol
LogP2.17
Rot. Bonds2

About 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-thiazol-2-yl]guanidine

2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-thiazol-2-yl]guanidine (PubChem CID 18830443) has the molecular formula C12H10ClF3N4OS and a molecular weight of 350.75 g/mol. Its IUPAC name is 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-thiazol-2-yl]guanidine
PubChem CID18830443
Molecular FormulaC12H10ClF3N4OS
Molecular Weight350.75 g/mol
Exact Mass350.02
IUPAC Name2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=NC1=NC(=O)C(Cc2cc(C(F)(F)F)ccc2Cl)S1
InChIInChI=1S/C12H10ClF3N4OS/c13-7-2-1-6(12(14,15)16)3-5(7)4-8-9(21)19-11(22-8)20-10(17)18/h1-3,8H,4H2,(H4,17,18,19,20,21)
InChIKeyZRNQTYUMNVYBRM-UHFFFAOYSA-N
XLogP2.17
TPSA93.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-thiazol-2-yl]guanidine (CID 18830443) is 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-thiazol-2-yl]guanidine is NC(N)=NC1=NC(=O)C(Cc2cc(C(F)(F)F)ccc2Cl)S1.
What is the InChIKey of 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-thiazol-2-yl]guanidine?
The InChIKey is ZRNQTYUMNVYBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4OS/c13-7-2-1-6(12(14,15)16)3-5(7)4-8-9(21)19-11(22-8)20-10(17)18/h1-3,8H,4H2,(H4,17,18,19,20,21).
What are the key properties of 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-thiazol-2-yl]guanidine?
2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-thiazol-2-yl]guanidine has a molecular weight of 350.75 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 18830443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).