methyl 3-[(2-fluoro-3-methoxyphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate

C14H14FNO6S2 — CID 171829756

IUPACmethyl 3-[(2-fluoro-3-methoxyphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(OCc2cccc(OC)c2F)nsc1S(C)(=O)=O
InChIInChI=1S/C14H14FNO6S2/c1-20-9-6-4-5-8(11(9)15)7-22-12-10(13(17)21-2)14(23-16-12)24(3,18)19/h4-6H,7H2,1-3H3
InChIKeyNAJVFIJTVKUDPG-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.06
Rot. Bonds6

About methyl 3-[(2-fluoro-3-methoxyphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate

methyl 3-[(2-fluoro-3-methoxyphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate (PubChem CID 171829756) has the molecular formula C14H14FNO6S2 and a molecular weight of 375.40 g/mol. Its IUPAC name is methyl 3-[(2-fluoro-3-methoxyphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-fluoro-3-methoxyphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate
PubChem CID171829756
Molecular FormulaC14H14FNO6S2
Molecular Weight375.40 g/mol
Exact Mass375.02
IUPAC Namemethyl 3-[(2-fluoro-3-methoxyphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(OCc2cccc(OC)c2F)nsc1S(C)(=O)=O
InChIInChI=1S/C14H14FNO6S2/c1-20-9-6-4-5-8(11(9)15)7-22-12-10(13(17)21-2)14(23-16-12)24(3,18)19/h4-6H,7H2,1-3H3
InChIKeyNAJVFIJTVKUDPG-UHFFFAOYSA-N
XLogP2.06
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate
CID 171830034
(2-fluoro-3-methoxyphenyl)methyl methanesulfonate
CID 59479330
1-[(2-ethylphenoxy)methyl]-2-fluoro-3-methoxybenzene
CID 104795197
methyl 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate
CID 171829883
2-fluoro-1-methoxy-3-(methoxymethyl)benzene
CID 70661160
methyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate
CID 113453500
3-methoxy-5-methylsulfonyl-1,2-thiazole-4-carboxylic acid
CID 105498849
(2-fluoro-3-methoxyphenyl)methyl 3-amino-2-methylbenzoate
CID 104794373
methyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate
CID 171829984
methyl 5-amino-3-[(1-methylindazol-4-yl)methoxy]-1,2-thiazole-4-carboxylate
CID 171829603
3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one
CID 116593098
2-(2-fluoro-3-methoxyphenyl)-1-(5-methylpyrimidin-2-yl)ethanone
CID 113453750

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-fluoro-3-methoxyphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-[(2-fluoro-3-methoxyphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate (CID 171829756) is methyl 3-[(2-fluoro-3-methoxyphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(2-fluoro-3-methoxyphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-[(2-fluoro-3-methoxyphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate is COC(=O)c1c(OCc2cccc(OC)c2F)nsc1S(C)(=O)=O.
What is the InChIKey of methyl 3-[(2-fluoro-3-methoxyphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate?
The InChIKey is NAJVFIJTVKUDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO6S2/c1-20-9-6-4-5-8(11(9)15)7-22-12-10(13(17)21-2)14(23-16-12)24(3,18)19/h4-6H,7H2,1-3H3.
What are the key properties of methyl 3-[(2-fluoro-3-methoxyphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate?
methyl 3-[(2-fluoro-3-methoxyphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate has a molecular weight of 375.40 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-fluoro-3-methoxyphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 171829756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).