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

C23H23F3N2O4S2 — CID 69234364

IUPACmethyl 5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate
SMILESCCN(c1nc(-c2ccc(C(F)(F)F)cc2)sc1C)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1
InChIInChI=1S/C23H23F3N2O4S2/c1-6-28(34(30,31)18-11-13(2)14(3)19(12-18)22(29)32-5)20-15(4)33-21(27-20)16-7-9-17(10-8-16)23(24,25)26/h7-12H,6H2,1-5H3
InChIKeyIGZBCOJQDJJHLA-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.76
Rot. Bonds6

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

methyl 5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate (PubChem CID 69234364) has the molecular formula C23H23F3N2O4S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is methyl 5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate
PubChem CID69234364
Molecular FormulaC23H23F3N2O4S2
Molecular Weight512.58 g/mol
Exact Mass512.11
IUPAC Namemethyl 5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate
SMILESCCN(c1nc(-c2ccc(C(F)(F)F)cc2)sc1C)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1
InChIInChI=1S/C23H23F3N2O4S2/c1-6-28(34(30,31)18-11-13(2)14(3)19(12-18)22(29)32-5)20-15(4)33-21(27-20)16-7-9-17(10-8-16)23(24,25)26/h7-12H,6H2,1-5H3
InChIKeyIGZBCOJQDJJHLA-UHFFFAOYSA-N
XLogP5.76
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate?
The IUPAC name of methyl 5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate (CID 69234364) is methyl 5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate.
What is the SMILES notation for methyl 5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate?
The canonical SMILES for methyl 5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate is CCN(c1nc(-c2ccc(C(F)(F)F)cc2)sc1C)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate?
The InChIKey is IGZBCOJQDJJHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4S2/c1-6-28(34(30,31)18-11-13(2)14(3)19(12-18)22(29)32-5)20-15(4)33-21(27-20)16-7-9-17(10-8-16)23(24,25)26/h7-12H,6H2,1-5H3.
What are the key properties of methyl 5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate?
methyl 5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate has a molecular weight of 512.58 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate is sourced from PubChem (CID 69234364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).