methyl 2-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoate

C20H17F3N2O4S2 — CID 58729207

IUPACmethyl 2-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2csc(-c3ccc(C(F)(F)F)cc3)n2)ccc1C
InChIInChI=1S/C20H17F3N2O4S2/c1-12-3-8-16(9-17(12)19(26)29-2)31(27,28)24-10-15-11-30-18(25-15)13-4-6-14(7-5-13)20(21,22)23/h3-9,11,24H,10H2,1-2H3
InChIKeyKQJVUIYTPIXQFH-UHFFFAOYSA-N
MW470.49 g/mol
LogP4.40
Rot. Bonds6

About methyl 2-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoate

methyl 2-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoate (PubChem CID 58729207) has the molecular formula C20H17F3N2O4S2 and a molecular weight of 470.49 g/mol. Its IUPAC name is methyl 2-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoate
PubChem CID58729207
Molecular FormulaC20H17F3N2O4S2
Molecular Weight470.49 g/mol
Exact Mass470.06
IUPAC Namemethyl 2-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2csc(-c3ccc(C(F)(F)F)cc3)n2)ccc1C
InChIInChI=1S/C20H17F3N2O4S2/c1-12-3-8-16(9-17(12)19(26)29-2)31(27,28)24-10-15-11-30-18(25-15)13-4-6-14(7-5-13)20(21,22)23/h3-9,11,24H,10H2,1-2H3
InChIKeyKQJVUIYTPIXQFH-UHFFFAOYSA-N
XLogP4.40
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoate?
The IUPAC name of methyl 2-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoate (CID 58729207) is methyl 2-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoate is COC(=O)c1cc(S(=O)(=O)NCc2csc(-c3ccc(C(F)(F)F)cc3)n2)ccc1C.
What is the InChIKey of methyl 2-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoate?
The InChIKey is KQJVUIYTPIXQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4S2/c1-12-3-8-16(9-17(12)19(26)29-2)31(27,28)24-10-15-11-30-18(25-15)13-4-6-14(7-5-13)20(21,22)23/h3-9,11,24H,10H2,1-2H3.
What are the key properties of methyl 2-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoate?
methyl 2-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoate has a molecular weight of 470.49 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoate is sourced from PubChem (CID 58729207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).