N'-(1-hydroxypropan-2-yl)-5-[3-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide

C21H21F3N4O3S — CID 59798179

IUPACN'-(1-hydroxypropan-2-yl)-5-[3-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCc1cc(Nc2s[nH]c(=O)c2/C(N)=N/C(C)CO)ccc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N4O3S/c1-11-9-14(27-20-17(19(30)28-32-20)18(25)26-12(2)10-29)5-8-16(11)31-15-6-3-13(4-7-15)21(22,23)24/h3-9,12,27,29H,10H2,1-2H3,(H2,25,26)(H,28,30)
InChIKeyPOFYGTGURDPJSZ-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.39
Rot. Bonds7

About N'-(1-hydroxypropan-2-yl)-5-[3-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide

N'-(1-hydroxypropan-2-yl)-5-[3-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide (PubChem CID 59798179) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is N'-(1-hydroxypropan-2-yl)-5-[3-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound NameN'-(1-hydroxypropan-2-yl)-5-[3-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide
PubChem CID59798179
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC NameN'-(1-hydroxypropan-2-yl)-5-[3-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCc1cc(Nc2s[nH]c(=O)c2/C(N)=N/C(C)CO)ccc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N4O3S/c1-11-9-14(27-20-17(19(30)28-32-20)18(25)26-12(2)10-29)5-8-16(11)31-15-6-3-13(4-7-15)21(22,23)24/h3-9,12,27,29H,10H2,1-2H3,(H2,25,26)(H,28,30)
InChIKeyPOFYGTGURDPJSZ-UHFFFAOYSA-N
XLogP4.39
TPSA112.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-(1-hydroxypropan-2-yl)-5-[3-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(1-hydroxypropan-2-yl)-5-[3-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
The IUPAC name of N'-(1-hydroxypropan-2-yl)-5-[3-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide (CID 59798179) is N'-(1-hydroxypropan-2-yl)-5-[3-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for N'-(1-hydroxypropan-2-yl)-5-[3-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
The canonical SMILES for N'-(1-hydroxypropan-2-yl)-5-[3-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide is Cc1cc(Nc2s[nH]c(=O)c2/C(N)=N/C(C)CO)ccc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-(1-hydroxypropan-2-yl)-5-[3-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
The InChIKey is POFYGTGURDPJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c1-11-9-14(27-20-17(19(30)28-32-20)18(25)26-12(2)10-29)5-8-16(11)31-15-6-3-13(4-7-15)21(22,23)24/h3-9,12,27,29H,10H2,1-2H3,(H2,25,26)(H,28,30).
What are the key properties of N'-(1-hydroxypropan-2-yl)-5-[3-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
N'-(1-hydroxypropan-2-yl)-5-[3-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide has a molecular weight of 466.49 g/mol, XLogP of 4.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-hydroxypropan-2-yl)-5-[3-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59798179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).