5-amino-2-(2,3,4-trichlorophenyl)-1,3-thiazol-4-one

C9H5Cl3N2OS — CID 69259154

IUPAC5-amino-2-(2,3,4-trichlorophenyl)-1,3-thiazol-4-one
SMILESNC1SC(c2ccc(Cl)c(Cl)c2Cl)=NC1=O
InChIInChI=1S/C9H5Cl3N2OS/c10-4-2-1-3(5(11)6(4)12)9-14-8(15)7(13)16-9/h1-2,7H,13H2
InChIKeyIXHSCAJJJLCBFE-UHFFFAOYSA-N
MW295.58 g/mol
LogP2.95
Rot. Bonds1

About 5-amino-2-(2,3,4-trichlorophenyl)-1,3-thiazol-4-one

5-amino-2-(2,3,4-trichlorophenyl)-1,3-thiazol-4-one (PubChem CID 69259154) has the molecular formula C9H5Cl3N2OS and a molecular weight of 295.58 g/mol. Its IUPAC name is 5-amino-2-(2,3,4-trichlorophenyl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-amino-2-(2,3,4-trichlorophenyl)-1,3-thiazol-4-one
PubChem CID69259154
Molecular FormulaC9H5Cl3N2OS
Molecular Weight295.58 g/mol
Exact Mass293.92
IUPAC Name5-amino-2-(2,3,4-trichlorophenyl)-1,3-thiazol-4-one
SMILESNC1SC(c2ccc(Cl)c(Cl)c2Cl)=NC1=O
InChIInChI=1S/C9H5Cl3N2OS/c10-4-2-1-3(5(11)6(4)12)9-14-8(15)7(13)16-9/h1-2,7H,13H2
InChIKeyIXHSCAJJJLCBFE-UHFFFAOYSA-N
XLogP2.95
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.58
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-Amino-2-(2,3-dichlorophenyl)-1,3-thiazol-4-one
CID 68553719
2-(3,4-Dichlorophenyl)-1,3-thiazol-4-one
CID 130501165
5-amino-2-(2-chlorophenyl)thiazol-4(5H)-one
CID 131008454

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,3,4-trichlorophenyl)-1,3-thiazol-4-one?
The IUPAC name of 5-amino-2-(2,3,4-trichlorophenyl)-1,3-thiazol-4-one (CID 69259154) is 5-amino-2-(2,3,4-trichlorophenyl)-1,3-thiazol-4-one.
What is the SMILES notation for 5-amino-2-(2,3,4-trichlorophenyl)-1,3-thiazol-4-one?
The canonical SMILES for 5-amino-2-(2,3,4-trichlorophenyl)-1,3-thiazol-4-one is NC1SC(c2ccc(Cl)c(Cl)c2Cl)=NC1=O.
What is the InChIKey of 5-amino-2-(2,3,4-trichlorophenyl)-1,3-thiazol-4-one?
The InChIKey is IXHSCAJJJLCBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3N2OS/c10-4-2-1-3(5(11)6(4)12)9-14-8(15)7(13)16-9/h1-2,7H,13H2.
What are the key properties of 5-amino-2-(2,3,4-trichlorophenyl)-1,3-thiazol-4-one?
5-amino-2-(2,3,4-trichlorophenyl)-1,3-thiazol-4-one has a molecular weight of 295.58 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,3,4-trichlorophenyl)-1,3-thiazol-4-one is sourced from PubChem (CID 69259154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).