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

C22H24F2N4O3S — CID 11996495

IUPAC5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-hydroxy-3-methylbutan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCc1cc(Oc2cccc(F)c2F)ccc1Nc1s[nH]c(=O)c1/C(N)=N/C(CO)C(C)C
InChIInChI=1S/C22H24F2N4O3S/c1-11(2)16(10-29)26-20(25)18-21(30)28-32-22(18)27-15-8-7-13(9-12(15)3)31-17-6-4-5-14(23)19(17)24/h4-9,11,16,27,29H,10H2,1-3H3,(H2,25,26)(H,28,30)
InChIKeyYJTMTPRDFRJJCY-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.28
Rot. Bonds8

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

5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-hydroxy-3-methylbutan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide (PubChem CID 11996495) has the molecular formula C22H24F2N4O3S and a molecular weight of 462.52 g/mol. Its IUPAC name is 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-hydroxy-3-methylbutan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound Name5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-hydroxy-3-methylbutan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
PubChem CID11996495
Molecular FormulaC22H24F2N4O3S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-hydroxy-3-methylbutan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCc1cc(Oc2cccc(F)c2F)ccc1Nc1s[nH]c(=O)c1/C(N)=N/C(CO)C(C)C
InChIInChI=1S/C22H24F2N4O3S/c1-11(2)16(10-29)26-20(25)18-21(30)28-32-22(18)27-15-8-7-13(9-12(15)3)31-17-6-4-5-14(23)19(17)24/h4-9,11,16,27,29H,10H2,1-3H3,(H2,25,26)(H,28,30)
InChIKeyYJTMTPRDFRJJCY-UHFFFAOYSA-N
XLogP4.28
TPSA112.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.28
H-Bond Donors ≤ 54
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-hydroxy-3-methylbutan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
The IUPAC name of 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-hydroxy-3-methylbutan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide (CID 11996495) is 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-hydroxy-3-methylbutan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-hydroxy-3-methylbutan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
The canonical SMILES for 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-hydroxy-3-methylbutan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide is Cc1cc(Oc2cccc(F)c2F)ccc1Nc1s[nH]c(=O)c1/C(N)=N/C(CO)C(C)C.
What is the InChIKey of 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-hydroxy-3-methylbutan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
The InChIKey is YJTMTPRDFRJJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3S/c1-11(2)16(10-29)26-20(25)18-21(30)28-32-22(18)27-15-8-7-13(9-12(15)3)31-17-6-4-5-14(23)19(17)24/h4-9,11,16,27,29H,10H2,1-3H3,(H2,25,26)(H,28,30).
What are the key properties of 5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-hydroxy-3-methylbutan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-hydroxy-3-methylbutan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide has a molecular weight of 462.52 g/mol, XLogP of 4.28, 8 rotatable bonds, 4 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-hydroxy-3-methylbutan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 11996495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).