1-[5-(2-hydroxyethyl)-4-methylthiophen-2-yl]sulfonyl-3-[4-methyl-5-(trifluoromethylsulfanyl)-1,3-thiazol-2-yl]urea

C13H14F3N3O4S4 — CID 42634200

IUPAC1-[5-(2-hydroxyethyl)-4-methylthiophen-2-yl]sulfonyl-3-[4-methyl-5-(trifluoromethylsulfanyl)-1,3-thiazol-2-yl]urea
SMILESCc1cc(S(=O)(=O)NC(=O)Nc2nc(C)c(SC(F)(F)F)s2)sc1CCO
InChIInChI=1S/C13H14F3N3O4S4/c1-6-5-9(24-8(6)3-4-20)27(22,23)19-11(21)18-12-17-7(2)10(25-12)26-13(14,15)16/h5,20H,3-4H2,1-2H3,(H2,17,18,19,21)
InChIKeyVHYLAEWVIXIFMT-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.48
Rot. Bonds6

About 1-[5-(2-hydroxyethyl)-4-methylthiophen-2-yl]sulfonyl-3-[4-methyl-5-(trifluoromethylsulfanyl)-1,3-thiazol-2-yl]urea

1-[5-(2-hydroxyethyl)-4-methylthiophen-2-yl]sulfonyl-3-[4-methyl-5-(trifluoromethylsulfanyl)-1,3-thiazol-2-yl]urea (PubChem CID 42634200) has the molecular formula C13H14F3N3O4S4 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[5-(2-hydroxyethyl)-4-methylthiophen-2-yl]sulfonyl-3-[4-methyl-5-(trifluoromethylsulfanyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[5-(2-hydroxyethyl)-4-methylthiophen-2-yl]sulfonyl-3-[4-methyl-5-(trifluoromethylsulfanyl)-1,3-thiazol-2-yl]urea
PubChem CID42634200
Molecular FormulaC13H14F3N3O4S4
Molecular Weight461.53 g/mol
Exact Mass460.98
IUPAC Name1-[5-(2-hydroxyethyl)-4-methylthiophen-2-yl]sulfonyl-3-[4-methyl-5-(trifluoromethylsulfanyl)-1,3-thiazol-2-yl]urea
SMILESCc1cc(S(=O)(=O)NC(=O)Nc2nc(C)c(SC(F)(F)F)s2)sc1CCO
InChIInChI=1S/C13H14F3N3O4S4/c1-6-5-9(24-8(6)3-4-20)27(22,23)19-11(21)18-12-17-7(2)10(25-12)26-13(14,15)16/h5,20H,3-4H2,1-2H3,(H2,17,18,19,21)
InChIKeyVHYLAEWVIXIFMT-UHFFFAOYSA-N
XLogP3.48
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-hydroxyethyl)-4-methylthiophen-2-yl]sulfonyl-3-[4-methyl-5-(trifluoromethylsulfanyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[5-(2-hydroxyethyl)-4-methylthiophen-2-yl]sulfonyl-3-[4-methyl-5-(trifluoromethylsulfanyl)-1,3-thiazol-2-yl]urea (CID 42634200) is 1-[5-(2-hydroxyethyl)-4-methylthiophen-2-yl]sulfonyl-3-[4-methyl-5-(trifluoromethylsulfanyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[5-(2-hydroxyethyl)-4-methylthiophen-2-yl]sulfonyl-3-[4-methyl-5-(trifluoromethylsulfanyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[5-(2-hydroxyethyl)-4-methylthiophen-2-yl]sulfonyl-3-[4-methyl-5-(trifluoromethylsulfanyl)-1,3-thiazol-2-yl]urea is Cc1cc(S(=O)(=O)NC(=O)Nc2nc(C)c(SC(F)(F)F)s2)sc1CCO.
What is the InChIKey of 1-[5-(2-hydroxyethyl)-4-methylthiophen-2-yl]sulfonyl-3-[4-methyl-5-(trifluoromethylsulfanyl)-1,3-thiazol-2-yl]urea?
The InChIKey is VHYLAEWVIXIFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O4S4/c1-6-5-9(24-8(6)3-4-20)27(22,23)19-11(21)18-12-17-7(2)10(25-12)26-13(14,15)16/h5,20H,3-4H2,1-2H3,(H2,17,18,19,21).
What are the key properties of 1-[5-(2-hydroxyethyl)-4-methylthiophen-2-yl]sulfonyl-3-[4-methyl-5-(trifluoromethylsulfanyl)-1,3-thiazol-2-yl]urea?
1-[5-(2-hydroxyethyl)-4-methylthiophen-2-yl]sulfonyl-3-[4-methyl-5-(trifluoromethylsulfanyl)-1,3-thiazol-2-yl]urea has a molecular weight of 461.53 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-hydroxyethyl)-4-methylthiophen-2-yl]sulfonyl-3-[4-methyl-5-(trifluoromethylsulfanyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 42634200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).