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

C15H14FNO7S2 — CID 171829962

IUPACmethyl 3-[(2-fluoro-5-methoxycarbonylphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1ccc(F)c(COc2nsc(S(C)(=O)=O)c2C(=O)OC)c1
InChIInChI=1S/C15H14FNO7S2/c1-22-13(18)8-4-5-10(16)9(6-8)7-24-12-11(14(19)23-2)15(25-17-12)26(3,20)21/h4-6H,7H2,1-3H3
InChIKeyJIUDPZMCSXNVFG-UHFFFAOYSA-N
MW403.41 g/mol
LogP1.84
Rot. Bonds6

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

methyl 3-[(2-fluoro-5-methoxycarbonylphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate (PubChem CID 171829962) has the molecular formula C15H14FNO7S2 and a molecular weight of 403.41 g/mol. Its IUPAC name is methyl 3-[(2-fluoro-5-methoxycarbonylphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-fluoro-5-methoxycarbonylphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate
PubChem CID171829962
Molecular FormulaC15H14FNO7S2
Molecular Weight403.41 g/mol
Exact Mass403.02
IUPAC Namemethyl 3-[(2-fluoro-5-methoxycarbonylphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1ccc(F)c(COc2nsc(S(C)(=O)=O)c2C(=O)OC)c1
InChIInChI=1S/C15H14FNO7S2/c1-22-13(18)8-4-5-10(16)9(6-8)7-24-12-11(14(19)23-2)15(25-17-12)26(3,20)21/h4-6H,7H2,1-3H3
InChIKeyJIUDPZMCSXNVFG-UHFFFAOYSA-N
XLogP1.84
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-fluoro-5-methoxycarbonylphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-[(2-fluoro-5-methoxycarbonylphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate (CID 171829962) is methyl 3-[(2-fluoro-5-methoxycarbonylphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(2-fluoro-5-methoxycarbonylphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-[(2-fluoro-5-methoxycarbonylphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate is COC(=O)c1ccc(F)c(COc2nsc(S(C)(=O)=O)c2C(=O)OC)c1.
What is the InChIKey of methyl 3-[(2-fluoro-5-methoxycarbonylphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate?
The InChIKey is JIUDPZMCSXNVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO7S2/c1-22-13(18)8-4-5-10(16)9(6-8)7-24-12-11(14(19)23-2)15(25-17-12)26(3,20)21/h4-6H,7H2,1-3H3.
What are the key properties of methyl 3-[(2-fluoro-5-methoxycarbonylphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate?
methyl 3-[(2-fluoro-5-methoxycarbonylphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate has a molecular weight of 403.41 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-fluoro-5-methoxycarbonylphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 171829962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).