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

C18H17FN4O4S — CID 59797570

IUPACN'-(2,2-dihydroxyethyl)-5-[4-(4-fluorophenoxy)anilino]-3-oxo-1,2-thiazole-4-carboximidamide
SMILESN/C(=N\CC(O)O)c1c(Nc2ccc(Oc3ccc(F)cc3)cc2)s[nH]c1=O
InChIInChI=1S/C18H17FN4O4S/c19-10-1-5-12(6-2-10)27-13-7-3-11(4-8-13)22-18-15(17(26)23-28-18)16(20)21-9-14(24)25/h1-8,14,22,24-25H,9H2,(H2,20,21)(H,23,26)
InChIKeySZXYZSCKUCFXSY-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.13
Rot. Bonds7

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

N'-(2,2-dihydroxyethyl)-5-[4-(4-fluorophenoxy)anilino]-3-oxo-1,2-thiazole-4-carboximidamide (PubChem CID 59797570) has the molecular formula C18H17FN4O4S and a molecular weight of 404.42 g/mol. Its IUPAC name is N'-(2,2-dihydroxyethyl)-5-[4-(4-fluorophenoxy)anilino]-3-oxo-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound NameN'-(2,2-dihydroxyethyl)-5-[4-(4-fluorophenoxy)anilino]-3-oxo-1,2-thiazole-4-carboximidamide
PubChem CID59797570
Molecular FormulaC18H17FN4O4S
Molecular Weight404.42 g/mol
Exact Mass404.10
IUPAC NameN'-(2,2-dihydroxyethyl)-5-[4-(4-fluorophenoxy)anilino]-3-oxo-1,2-thiazole-4-carboximidamide
SMILESN/C(=N\CC(O)O)c1c(Nc2ccc(Oc3ccc(F)cc3)cc2)s[nH]c1=O
InChIInChI=1S/C18H17FN4O4S/c19-10-1-5-12(6-2-10)27-13-7-3-11(4-8-13)22-18-15(17(26)23-28-18)16(20)21-9-14(24)25/h1-8,14,22,24-25H,9H2,(H2,20,21)(H,23,26)
InChIKeySZXYZSCKUCFXSY-UHFFFAOYSA-N
XLogP2.13
TPSA132.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 N'-(2,2-dihydroxyethyl)-5-[4-(4-fluorophenoxy)anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
The IUPAC name of N'-(2,2-dihydroxyethyl)-5-[4-(4-fluorophenoxy)anilino]-3-oxo-1,2-thiazole-4-carboximidamide (CID 59797570) is N'-(2,2-dihydroxyethyl)-5-[4-(4-fluorophenoxy)anilino]-3-oxo-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for N'-(2,2-dihydroxyethyl)-5-[4-(4-fluorophenoxy)anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
The canonical SMILES for N'-(2,2-dihydroxyethyl)-5-[4-(4-fluorophenoxy)anilino]-3-oxo-1,2-thiazole-4-carboximidamide is N/C(=N\CC(O)O)c1c(Nc2ccc(Oc3ccc(F)cc3)cc2)s[nH]c1=O.
What is the InChIKey of N'-(2,2-dihydroxyethyl)-5-[4-(4-fluorophenoxy)anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
The InChIKey is SZXYZSCKUCFXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4S/c19-10-1-5-12(6-2-10)27-13-7-3-11(4-8-13)22-18-15(17(26)23-28-18)16(20)21-9-14(24)25/h1-8,14,22,24-25H,9H2,(H2,20,21)(H,23,26).
What are the key properties of N'-(2,2-dihydroxyethyl)-5-[4-(4-fluorophenoxy)anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
N'-(2,2-dihydroxyethyl)-5-[4-(4-fluorophenoxy)anilino]-3-oxo-1,2-thiazole-4-carboximidamide has a molecular weight of 404.42 g/mol, XLogP of 2.13, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-dihydroxyethyl)-5-[4-(4-fluorophenoxy)anilino]-3-oxo-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59797570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).