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

C21H22F2N4O3S — CID 59797538

IUPAC5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-methoxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCOCC(C)/N=C(\N)c1c(Nc2ccc(Oc3cccc(F)c3F)cc2C)s[nH]c1=O
InChIInChI=1S/C21H22F2N4O3S/c1-11-9-13(30-16-6-4-5-14(22)18(16)23)7-8-15(11)26-21-17(20(28)27-31-21)19(24)25-12(2)10-29-3/h4-9,12,26H,10H2,1-3H3,(H2,24,25)(H,27,28)
InChIKeyAKTCCGJAMJLZCF-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.30
Rot. Bonds8

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

5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-methoxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide (PubChem CID 59797538) has the molecular formula C21H22F2N4O3S and a molecular weight of 448.50 g/mol. Its IUPAC name is 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-methoxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound Name5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-methoxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
PubChem CID59797538
Molecular FormulaC21H22F2N4O3S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-methoxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCOCC(C)/N=C(\N)c1c(Nc2ccc(Oc3cccc(F)c3F)cc2C)s[nH]c1=O
InChIInChI=1S/C21H22F2N4O3S/c1-11-9-13(30-16-6-4-5-14(22)18(16)23)7-8-15(11)26-21-17(20(28)27-31-21)19(24)25-12(2)10-29-3/h4-9,12,26H,10H2,1-3H3,(H2,24,25)(H,27,28)
InChIKeyAKTCCGJAMJLZCF-UHFFFAOYSA-N
XLogP4.30
TPSA101.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-methoxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
The IUPAC name of 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-methoxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide (CID 59797538) is 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-methoxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-methoxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
The canonical SMILES for 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-methoxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide is COCC(C)/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'-(1-methoxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
The InChIKey is AKTCCGJAMJLZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3S/c1-11-9-13(30-16-6-4-5-14(22)18(16)23)7-8-15(11)26-21-17(20(28)27-31-21)19(24)25-12(2)10-29-3/h4-9,12,26H,10H2,1-3H3,(H2,24,25)(H,27,28).
What are the key properties of 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-methoxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-methoxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide has a molecular weight of 448.50 g/mol, XLogP of 4.30, 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'-(1-methoxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59797538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).