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

C20H18F4N4O2S — CID 59798185

IUPAC5-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
SMILESCC(C)/N=C(\N)c1c(Nc2ccc(Oc3ccc(C(F)(F)F)cc3)c(F)c2)s[nH]c1=O
InChIInChI=1S/C20H18F4N4O2S/c1-10(2)26-17(25)16-18(29)28-31-19(16)27-12-5-8-15(14(21)9-12)30-13-6-3-11(4-7-13)20(22,23)24/h3-10,27H,1-2H3,(H2,25,26)(H,28,29)
InChIKeyIYOSNKRDLDFANQ-UHFFFAOYSA-N
MW454.45 g/mol
LogP5.24
Rot. Bonds6

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

5-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide (PubChem CID 59798185) has the molecular formula C20H18F4N4O2S and a molecular weight of 454.45 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
PubChem CID59798185
Molecular FormulaC20H18F4N4O2S
Molecular Weight454.45 g/mol
Exact Mass454.11
IUPAC Name5-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
SMILESCC(C)/N=C(\N)c1c(Nc2ccc(Oc3ccc(C(F)(F)F)cc3)c(F)c2)s[nH]c1=O
InChIInChI=1S/C20H18F4N4O2S/c1-10(2)26-17(25)16-18(29)28-31-19(16)27-12-5-8-15(14(21)9-12)30-13-6-3-11(4-7-13)20(22,23)24/h3-10,27H,1-2H3,(H2,25,26)(H,28,29)
InChIKeyIYOSNKRDLDFANQ-UHFFFAOYSA-N
XLogP5.24
TPSA92.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 44417767
CID 44417767
CID 44417773
CID 44417773
CID 44417774
CID 44417774
CID 44417777
CID 44417777
CID 44417780
CID 44417780
CID 44417781
CID 44417781
CID 44417788
CID 44417788
CID 44417792
CID 44417792
CID 44417796
CID 44417796
CID 44445408
CID 44445408
CID 11996495
CID 11996495
CID 11996496
CID 11996496

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
The IUPAC name of 5-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide (CID 59798185) is 5-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for 5-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
The canonical SMILES for 5-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide is CC(C)/N=C(\N)c1c(Nc2ccc(Oc3ccc(C(F)(F)F)cc3)c(F)c2)s[nH]c1=O.
What is the InChIKey of 5-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
The InChIKey is IYOSNKRDLDFANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O2S/c1-10(2)26-17(25)16-18(29)28-31-19(16)27-12-5-8-15(14(21)9-12)30-13-6-3-11(4-7-13)20(22,23)24/h3-10,27H,1-2H3,(H2,25,26)(H,28,29).
What are the key properties of 5-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
5-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide has a molecular weight of 454.45 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59798185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).