5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(2-methoxyethyl)-3-oxo-1,2-thiazole-4-carboximidamide

C20H20F2N4O3S — CID 11996496

IUPAC5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(2-methoxyethyl)-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCOCC/N=C(\N)c1c(Nc2ccc(Oc3cccc(F)c3F)cc2C)s[nH]c1=O
InChIInChI=1S/C20H20F2N4O3S/c1-11-10-12(29-15-5-3-4-13(21)17(15)22)6-7-14(11)25-20-16(19(27)26-30-20)18(23)24-8-9-28-2/h3-7,10,25H,8-9H2,1-2H3,(H2,23,24)(H,26,27)
InChIKeyUPZBTWYUWAGDME-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.91
Rot. Bonds8

About 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(2-methoxyethyl)-3-oxo-1,2-thiazole-4-carboximidamide

5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(2-methoxyethyl)-3-oxo-1,2-thiazole-4-carboximidamide (PubChem CID 11996496) has the molecular formula C20H20F2N4O3S and a molecular weight of 434.47 g/mol. Its IUPAC name is 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(2-methoxyethyl)-3-oxo-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound Name5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(2-methoxyethyl)-3-oxo-1,2-thiazole-4-carboximidamide
PubChem CID11996496
Molecular FormulaC20H20F2N4O3S
Molecular Weight434.47 g/mol
Exact Mass434.12
IUPAC Name5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(2-methoxyethyl)-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCOCC/N=C(\N)c1c(Nc2ccc(Oc3cccc(F)c3F)cc2C)s[nH]c1=O
InChIInChI=1S/C20H20F2N4O3S/c1-11-10-12(29-15-5-3-4-13(21)17(15)22)6-7-14(11)25-20-16(19(27)26-30-20)18(23)24-8-9-28-2/h3-7,10,25H,8-9H2,1-2H3,(H2,23,24)(H,26,27)
InChIKeyUPZBTWYUWAGDME-UHFFFAOYSA-N
XLogP3.91
TPSA101.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(2-methoxyethyl)-3-oxo-1,2-thiazole-4-carboximidamide?
The IUPAC name of 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(2-methoxyethyl)-3-oxo-1,2-thiazole-4-carboximidamide (CID 11996496) is 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(2-methoxyethyl)-3-oxo-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(2-methoxyethyl)-3-oxo-1,2-thiazole-4-carboximidamide?
The canonical SMILES for 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(2-methoxyethyl)-3-oxo-1,2-thiazole-4-carboximidamide is COCC/N=C(\N)c1c(Nc2ccc(Oc3cccc(F)c3F)cc2C)s[nH]c1=O.
What is the InChIKey of 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(2-methoxyethyl)-3-oxo-1,2-thiazole-4-carboximidamide?
The InChIKey is UPZBTWYUWAGDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3S/c1-11-10-12(29-15-5-3-4-13(21)17(15)22)6-7-14(11)25-20-16(19(27)26-30-20)18(23)24-8-9-28-2/h3-7,10,25H,8-9H2,1-2H3,(H2,23,24)(H,26,27).
What are the key properties of 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(2-methoxyethyl)-3-oxo-1,2-thiazole-4-carboximidamide?
5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(2-methoxyethyl)-3-oxo-1,2-thiazole-4-carboximidamide has a molecular weight of 434.47 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(2-methoxyethyl)-3-oxo-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 11996496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).