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

C23H23F3N2O4S2 — CID 69234425

IUPACmethyl 2-ethyl-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoate
SMILESCCc1ccc(S(=O)(=O)N(CC)c2nc(-c3ccc(C(F)(F)F)cc3)sc2C)cc1C(=O)OC
InChIInChI=1S/C23H23F3N2O4S2/c1-5-15-9-12-18(13-19(15)22(29)32-4)34(30,31)28(6-2)20-14(3)33-21(27-20)16-7-10-17(11-8-16)23(24,25)26/h7-13H,5-6H2,1-4H3
InChIKeyZKNRPWJVQAACKC-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.70
Rot. Bonds7

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

methyl 2-ethyl-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoate (PubChem CID 69234425) has the molecular formula C23H23F3N2O4S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is methyl 2-ethyl-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-ethyl-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoate
PubChem CID69234425
Molecular FormulaC23H23F3N2O4S2
Molecular Weight512.58 g/mol
Exact Mass512.11
IUPAC Namemethyl 2-ethyl-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoate
SMILESCCc1ccc(S(=O)(=O)N(CC)c2nc(-c3ccc(C(F)(F)F)cc3)sc2C)cc1C(=O)OC
InChIInChI=1S/C23H23F3N2O4S2/c1-5-15-9-12-18(13-19(15)22(29)32-4)34(30,31)28(6-2)20-14(3)33-21(27-20)16-7-10-17(11-8-16)23(24,25)26/h7-13H,5-6H2,1-4H3
InChIKeyZKNRPWJVQAACKC-UHFFFAOYSA-N
XLogP5.70
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-ethyl-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoate (CID 69234425) is methyl 2-ethyl-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-ethyl-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-ethyl-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoate is CCc1ccc(S(=O)(=O)N(CC)c2nc(-c3ccc(C(F)(F)F)cc3)sc2C)cc1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoate?
The InChIKey is ZKNRPWJVQAACKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4S2/c1-5-15-9-12-18(13-19(15)22(29)32-4)34(30,31)28(6-2)20-14(3)33-21(27-20)16-7-10-17(11-8-16)23(24,25)26/h7-13H,5-6H2,1-4H3.
What are the key properties of methyl 2-ethyl-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoate?
methyl 2-ethyl-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoate has a molecular weight of 512.58 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoate is sourced from PubChem (CID 69234425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).