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

C19H19FN4O2S — CID 59797556

IUPAC5-[4-(3-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
SMILESCC(C)/N=C(\N)c1c(Nc2ccc(Oc3cccc(F)c3)cc2)s[nH]c1=O
InChIInChI=1S/C19H19FN4O2S/c1-11(2)22-17(21)16-18(25)24-27-19(16)23-13-6-8-14(9-7-13)26-15-5-3-4-12(20)10-15/h3-11,23H,1-2H3,(H2,21,22)(H,24,25)
InChIKeyWRWKVHXPYXEQPY-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.23
Rot. Bonds6

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

5-[4-(3-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide (PubChem CID 59797556) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is 5-[4-(3-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound Name5-[4-(3-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
PubChem CID59797556
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name5-[4-(3-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
SMILESCC(C)/N=C(\N)c1c(Nc2ccc(Oc3cccc(F)c3)cc2)s[nH]c1=O
InChIInChI=1S/C19H19FN4O2S/c1-11(2)22-17(21)16-18(25)24-27-19(16)23-13-6-8-14(9-7-13)26-15-5-3-4-12(20)10-15/h3-11,23H,1-2H3,(H2,21,22)(H,24,25)
InChIKeyWRWKVHXPYXEQPY-UHFFFAOYSA-N
XLogP4.23
TPSA92.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.23
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-[4-(3-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
The IUPAC name of 5-[4-(3-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide (CID 59797556) is 5-[4-(3-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for 5-[4-(3-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
The canonical SMILES for 5-[4-(3-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide is CC(C)/N=C(\N)c1c(Nc2ccc(Oc3cccc(F)c3)cc2)s[nH]c1=O.
What is the InChIKey of 5-[4-(3-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
The InChIKey is WRWKVHXPYXEQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-11(2)22-17(21)16-18(25)24-27-19(16)23-13-6-8-14(9-7-13)26-15-5-3-4-12(20)10-15/h3-11,23H,1-2H3,(H2,21,22)(H,24,25).
What are the key properties of 5-[4-(3-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
5-[4-(3-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide has a molecular weight of 386.45 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59797556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).