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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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).