5-[4-(2-fluoro-6-methoxyphenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide

C20H21FN4O3S — CID 59797696

IUPAC5-[4-(2-fluoro-6-methoxyphenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
SMILESCOc1cccc(F)c1Oc1ccc(Nc2s[nH]c(=O)c2/C(N)=N/C(C)C)cc1
InChIInChI=1S/C20H21FN4O3S/c1-11(2)23-18(22)16-19(26)25-29-20(16)24-12-7-9-13(10-8-12)28-17-14(21)5-4-6-15(17)27-3/h4-11,24H,1-3H3,(H2,22,23)(H,25,26)
InChIKeyBSDMWDGRRSSSTF-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.23
Rot. Bonds7

About 5-[4-(2-fluoro-6-methoxyphenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide

5-[4-(2-fluoro-6-methoxyphenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide (PubChem CID 59797696) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 5-[4-(2-fluoro-6-methoxyphenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound Name5-[4-(2-fluoro-6-methoxyphenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
PubChem CID59797696
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name5-[4-(2-fluoro-6-methoxyphenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
SMILESCOc1cccc(F)c1Oc1ccc(Nc2s[nH]c(=O)c2/C(N)=N/C(C)C)cc1
InChIInChI=1S/C20H21FN4O3S/c1-11(2)23-18(22)16-19(26)25-29-20(16)24-12-7-9-13(10-8-12)28-17-14(21)5-4-6-15(17)27-3/h4-11,24H,1-3H3,(H2,22,23)(H,25,26)
InChIKeyBSDMWDGRRSSSTF-UHFFFAOYSA-N
XLogP4.23
TPSA101.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.23
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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Related Compounds

CID 44417767
CID 44417767
CID 44417773
CID 44417773
CID 44417774
CID 44417774
CID 44417777
CID 44417777
CID 44417778
CID 44417778
CID 44417781
CID 44417781
CID 44417783
CID 44417783
CID 44417788
CID 44417788
CID 44417790
CID 44417790
CID 44417792
CID 44417792
CID 44417793
CID 44417793
CID 44417796
CID 44417796

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluoro-6-methoxyphenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
The IUPAC name of 5-[4-(2-fluoro-6-methoxyphenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide (CID 59797696) is 5-[4-(2-fluoro-6-methoxyphenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for 5-[4-(2-fluoro-6-methoxyphenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
The canonical SMILES for 5-[4-(2-fluoro-6-methoxyphenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide is COc1cccc(F)c1Oc1ccc(Nc2s[nH]c(=O)c2/C(N)=N/C(C)C)cc1.
What is the InChIKey of 5-[4-(2-fluoro-6-methoxyphenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
The InChIKey is BSDMWDGRRSSSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-11(2)23-18(22)16-19(26)25-29-20(16)24-12-7-9-13(10-8-12)28-17-14(21)5-4-6-15(17)27-3/h4-11,24H,1-3H3,(H2,22,23)(H,25,26).
What are the key properties of 5-[4-(2-fluoro-6-methoxyphenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
5-[4-(2-fluoro-6-methoxyphenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide has a molecular weight of 416.48 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluoro-6-methoxyphenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59797696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).