1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate

C18H18ClFN2O4S — CID 142298998

IUPAC1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
SMILESCOc1ccnc(C(=S)NCC(=O)OC(C)Cc2ccc(F)cc2Cl)c1O
InChIInChI=1S/C18H18ClFN2O4S/c1-10(7-11-3-4-12(20)8-13(11)19)26-15(23)9-22-18(27)16-17(24)14(25-2)5-6-21-16/h3-6,8,10,24H,7,9H2,1-2H3,(H,22,27)
InChIKeyLHRPNJZULCFJDA-UHFFFAOYSA-N
MW412.87 g/mol
LogP3.03
Rot. Bonds7

About 1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate

1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate (PubChem CID 142298998) has the molecular formula C18H18ClFN2O4S and a molecular weight of 412.87 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
PubChem CID142298998
Molecular FormulaC18H18ClFN2O4S
Molecular Weight412.87 g/mol
Exact Mass412.07
IUPAC Name1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
SMILESCOc1ccnc(C(=S)NCC(=O)OC(C)Cc2ccc(F)cc2Cl)c1O
InChIInChI=1S/C18H18ClFN2O4S/c1-10(7-11-3-4-12(20)8-13(11)19)26-15(23)9-22-18(27)16-17(24)14(25-2)5-6-21-16/h3-6,8,10,24H,7,9H2,1-2H3,(H,22,27)
InChIKeyLHRPNJZULCFJDA-UHFFFAOYSA-N
XLogP3.03
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 145115749
1-(4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298942
4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298987
1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298969
1-(4-fluoro-2-phenoxyphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 155148765
1-[2-(2,2-difluoroethoxy)-4-fluorophenyl]propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate;phenol
CID 145115620
1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol
CID 145115678
[(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298933
hexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 146481386
2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane
CID 142299007
[(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene
CID 145115262
benzene;1-(4-fluorophenyl)propan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide
CID 145114321

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate (CID 142298998) is 1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate is COc1ccnc(C(=S)NCC(=O)OC(C)Cc2ccc(F)cc2Cl)c1O.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate?
The InChIKey is LHRPNJZULCFJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O4S/c1-10(7-11-3-4-12(20)8-13(11)19)26-15(23)9-22-18(27)16-17(24)14(25-2)5-6-21-16/h3-6,8,10,24H,7,9H2,1-2H3,(H,22,27).
What are the key properties of 1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate?
1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate has a molecular weight of 412.87 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate is sourced from PubChem (CID 142298998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).