5-(3-fluoro-4-phenoxyanilino)-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide

C19H19FN4O3S — CID 59797956

IUPAC5-(3-fluoro-4-phenoxyanilino)-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCC(CO)/N=C(\N)c1c(Nc2ccc(Oc3ccccc3)c(F)c2)s[nH]c1=O
InChIInChI=1S/C19H19FN4O3S/c1-11(10-25)22-17(21)16-18(26)24-28-19(16)23-12-7-8-15(14(20)9-12)27-13-5-3-2-4-6-13/h2-9,11,23,25H,10H2,1H3,(H2,21,22)(H,24,26)
InChIKeyCHZWUZMIJAANDS-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.20
Rot. Bonds7

About 5-(3-fluoro-4-phenoxyanilino)-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide

5-(3-fluoro-4-phenoxyanilino)-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide (PubChem CID 59797956) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is 5-(3-fluoro-4-phenoxyanilino)-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound Name5-(3-fluoro-4-phenoxyanilino)-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
PubChem CID59797956
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
IUPAC Name5-(3-fluoro-4-phenoxyanilino)-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCC(CO)/N=C(\N)c1c(Nc2ccc(Oc3ccccc3)c(F)c2)s[nH]c1=O
InChIInChI=1S/C19H19FN4O3S/c1-11(10-25)22-17(21)16-18(26)24-28-19(16)23-12-7-8-15(14(20)9-12)27-13-5-3-2-4-6-13/h2-9,11,23,25H,10H2,1H3,(H2,21,22)(H,24,26)
InChIKeyCHZWUZMIJAANDS-UHFFFAOYSA-N
XLogP3.20
TPSA112.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.20
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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Related Compounds

N'-(1-hydroxypropan-2-yl)-5-[3-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-1,2-thiazole-4-carboximidamide
CID 59798179
5-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
CID 59798185
5-[4-(2-bromophenoxy)-3-chloroanilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
CID 59797717
N'-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide
CID 68676408
5-[4-(2-chloro-4-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
CID 59797946
5-[4-(2,3-dihydro-1H-indole-3-carbonyl)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
CID 69315071
3-oxo-N'-propan-2-yl-5-(4-pyrimidin-5-yloxyanilino)-1,2-thiazole-4-carboximidamide
CID 59798233
N'-(4-methylphenyl)sulfonyl-3-oxo-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide
CID 59797922
5-[4-(2,5-dichlorophenoxy)-2-methylanilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
CID 59798247
4-[amino-(1-hydroxypropan-2-ylamino)methyl]-5-[3-methyl-4-(2-methylphenoxy)anilino]-1,2-thiazol-3-one
CID 71045928
ethyl 3-[[4-[N'-(2-hydroxypropyl)carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]benzoate
CID 11996347
5-[4-(2,5-dichlorophenoxy)anilino]-3-oxo-N'-[2-(3-oxopiperazin-1-yl)ethyl]-1,2-thiazole-4-carboximidamide
CID 11613319

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-phenoxyanilino)-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
The IUPAC name of 5-(3-fluoro-4-phenoxyanilino)-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide (CID 59797956) is 5-(3-fluoro-4-phenoxyanilino)-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for 5-(3-fluoro-4-phenoxyanilino)-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
The canonical SMILES for 5-(3-fluoro-4-phenoxyanilino)-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide is CC(CO)/N=C(\N)c1c(Nc2ccc(Oc3ccccc3)c(F)c2)s[nH]c1=O.
What is the InChIKey of 5-(3-fluoro-4-phenoxyanilino)-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
The InChIKey is CHZWUZMIJAANDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c1-11(10-25)22-17(21)16-18(26)24-28-19(16)23-12-7-8-15(14(20)9-12)27-13-5-3-2-4-6-13/h2-9,11,23,25H,10H2,1H3,(H2,21,22)(H,24,26).
What are the key properties of 5-(3-fluoro-4-phenoxyanilino)-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
5-(3-fluoro-4-phenoxyanilino)-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide has a molecular weight of 402.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-phenoxyanilino)-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59797956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).