1-[5-(4-fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(2-methylsulfonylethyl)urea

C15H18FN3O5S3 — CID 11464722

IUPAC1-[5-(4-fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(2-methylsulfonylethyl)urea
SMILESCc1nc(NC(=O)NCCS(C)(=O)=O)sc1-c1ccc(F)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H18FN3O5S3/c1-9-13(10-4-5-11(16)12(8-10)27(3,23)24)25-15(18-9)19-14(20)17-6-7-26(2,21)22/h4-5,8H,6-7H2,1-3H3,(H2,17,18,19,20)
InChIKeyXDGGPPQZLXUTIY-UHFFFAOYSA-N
MW435.52 g/mol
LogP1.83
Rot. Bonds6

About 1-[5-(4-fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(2-methylsulfonylethyl)urea

1-[5-(4-fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(2-methylsulfonylethyl)urea (PubChem CID 11464722) has the molecular formula C15H18FN3O5S3 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[5-(4-fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(2-methylsulfonylethyl)urea.

Molecular Properties

Compound Name1-[5-(4-fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(2-methylsulfonylethyl)urea
PubChem CID11464722
Molecular FormulaC15H18FN3O5S3
Molecular Weight435.52 g/mol
Exact Mass435.04
IUPAC Name1-[5-(4-fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(2-methylsulfonylethyl)urea
SMILESCc1nc(NC(=O)NCCS(C)(=O)=O)sc1-c1ccc(F)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H18FN3O5S3/c1-9-13(10-4-5-11(16)12(8-10)27(3,23)24)25-15(18-9)19-14(20)17-6-7-26(2,21)22/h4-5,8H,6-7H2,1-3H3,(H2,17,18,19,20)
InChIKeyXDGGPPQZLXUTIY-UHFFFAOYSA-N
XLogP1.83
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(2-methylsulfonylethyl)urea?
The IUPAC name of 1-[5-(4-fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(2-methylsulfonylethyl)urea (CID 11464722) is 1-[5-(4-fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(2-methylsulfonylethyl)urea.
What is the SMILES notation for 1-[5-(4-fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(2-methylsulfonylethyl)urea?
The canonical SMILES for 1-[5-(4-fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(2-methylsulfonylethyl)urea is Cc1nc(NC(=O)NCCS(C)(=O)=O)sc1-c1ccc(F)c(S(C)(=O)=O)c1.
What is the InChIKey of 1-[5-(4-fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(2-methylsulfonylethyl)urea?
The InChIKey is XDGGPPQZLXUTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O5S3/c1-9-13(10-4-5-11(16)12(8-10)27(3,23)24)25-15(18-9)19-14(20)17-6-7-26(2,21)22/h4-5,8H,6-7H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 1-[5-(4-fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(2-methylsulfonylethyl)urea?
1-[5-(4-fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(2-methylsulfonylethyl)urea has a molecular weight of 435.52 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(2-methylsulfonylethyl)urea is sourced from PubChem (CID 11464722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).