methyl 2-[(3-fluoro-4-methylsulfonylphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxylate

C13H13FN2O6S3 — CID 71850699

IUPACmethyl 2-[(3-fluoro-4-methylsulfonylphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NS(=O)(=O)c2ccc(S(C)(=O)=O)c(F)c2)nc1C
InChIInChI=1S/C13H13FN2O6S3/c1-7-11(12(17)22-2)23-13(15-7)16-25(20,21)8-4-5-10(9(14)6-8)24(3,18)19/h4-6H,1-3H3,(H,15,16)
InChIKeyJCJQBTFNDYGTDO-UHFFFAOYSA-N
MW408.45 g/mol
LogP1.58
Rot. Bonds5

About methyl 2-[(3-fluoro-4-methylsulfonylphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(3-fluoro-4-methylsulfonylphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 71850699) has the molecular formula C13H13FN2O6S3 and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl 2-[(3-fluoro-4-methylsulfonylphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-fluoro-4-methylsulfonylphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID71850699
Molecular FormulaC13H13FN2O6S3
Molecular Weight408.45 g/mol
Exact Mass407.99
IUPAC Namemethyl 2-[(3-fluoro-4-methylsulfonylphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NS(=O)(=O)c2ccc(S(C)(=O)=O)c(F)c2)nc1C
InChIInChI=1S/C13H13FN2O6S3/c1-7-11(12(17)22-2)23-13(15-7)16-25(20,21)8-4-5-10(9(14)6-8)24(3,18)19/h4-6H,1-3H3,(H,15,16)
InChIKeyJCJQBTFNDYGTDO-UHFFFAOYSA-N
XLogP1.58
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-fluoro-4-methylsulfonylphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3-fluoro-4-methylsulfonylphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 71850699) is methyl 2-[(3-fluoro-4-methylsulfonylphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3-fluoro-4-methylsulfonylphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3-fluoro-4-methylsulfonylphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NS(=O)(=O)c2ccc(S(C)(=O)=O)c(F)c2)nc1C.
What is the InChIKey of methyl 2-[(3-fluoro-4-methylsulfonylphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JCJQBTFNDYGTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O6S3/c1-7-11(12(17)22-2)23-13(15-7)16-25(20,21)8-4-5-10(9(14)6-8)24(3,18)19/h4-6H,1-3H3,(H,15,16).
What are the key properties of methyl 2-[(3-fluoro-4-methylsulfonylphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[(3-fluoro-4-methylsulfonylphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-fluoro-4-methylsulfonylphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 71850699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).