5-[3-fluoro-4-(3-fluorophenoxy)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide

C19H18F2N4O3S — CID 59797564

IUPAC5-[3-fluoro-4-(3-fluorophenoxy)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCC(CO)/N=C(\N)c1c(Nc2ccc(Oc3cccc(F)c3)c(F)c2)s[nH]c1=O
InChIInChI=1S/C19H18F2N4O3S/c1-10(9-26)23-17(22)16-18(27)25-29-19(16)24-12-5-6-15(14(21)8-12)28-13-4-2-3-11(20)7-13/h2-8,10,24,26H,9H2,1H3,(H2,22,23)(H,25,27)
InChIKeyJHOTXBCNXHFVBX-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.34
Rot. Bonds7

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

5-[3-fluoro-4-(3-fluorophenoxy)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide (PubChem CID 59797564) has the molecular formula C19H18F2N4O3S and a molecular weight of 420.44 g/mol. Its IUPAC name is 5-[3-fluoro-4-(3-fluorophenoxy)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound Name5-[3-fluoro-4-(3-fluorophenoxy)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
PubChem CID59797564
Molecular FormulaC19H18F2N4O3S
Molecular Weight420.44 g/mol
Exact Mass420.11
IUPAC Name5-[3-fluoro-4-(3-fluorophenoxy)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCC(CO)/N=C(\N)c1c(Nc2ccc(Oc3cccc(F)c3)c(F)c2)s[nH]c1=O
InChIInChI=1S/C19H18F2N4O3S/c1-10(9-26)23-17(22)16-18(27)25-29-19(16)24-12-5-6-15(14(21)8-12)28-13-4-2-3-11(20)7-13/h2-8,10,24,26H,9H2,1H3,(H2,22,23)(H,25,27)
InChIKeyJHOTXBCNXHFVBX-UHFFFAOYSA-N
XLogP3.34
TPSA112.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(3-fluorophenoxy)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
The IUPAC name of 5-[3-fluoro-4-(3-fluorophenoxy)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide (CID 59797564) is 5-[3-fluoro-4-(3-fluorophenoxy)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for 5-[3-fluoro-4-(3-fluorophenoxy)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
The canonical SMILES for 5-[3-fluoro-4-(3-fluorophenoxy)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide is CC(CO)/N=C(\N)c1c(Nc2ccc(Oc3cccc(F)c3)c(F)c2)s[nH]c1=O.
What is the InChIKey of 5-[3-fluoro-4-(3-fluorophenoxy)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
The InChIKey is JHOTXBCNXHFVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3S/c1-10(9-26)23-17(22)16-18(27)25-29-19(16)24-12-5-6-15(14(21)8-12)28-13-4-2-3-11(20)7-13/h2-8,10,24,26H,9H2,1H3,(H2,22,23)(H,25,27).
What are the key properties of 5-[3-fluoro-4-(3-fluorophenoxy)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
5-[3-fluoro-4-(3-fluorophenoxy)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide has a molecular weight of 420.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(3-fluorophenoxy)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59797564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).