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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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).