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

C22H23FN2O4S2 — CID 69232480

IUPACmethyl 5-[ethyl-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate
SMILESCCN(c1nc(-c2ccc(F)cc2)sc1C)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1
InChIInChI=1S/C22H23FN2O4S2/c1-6-25(20-15(4)30-21(24-20)16-7-9-17(23)10-8-16)31(27,28)18-11-13(2)14(3)19(12-18)22(26)29-5/h7-12H,6H2,1-5H3
InChIKeyQDZVKOAAHXIDJV-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.88
Rot. Bonds6

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

methyl 5-[ethyl-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate (PubChem CID 69232480) has the molecular formula C22H23FN2O4S2 and a molecular weight of 462.57 g/mol. Its IUPAC name is methyl 5-[ethyl-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-[ethyl-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate
PubChem CID69232480
Molecular FormulaC22H23FN2O4S2
Molecular Weight462.57 g/mol
Exact Mass462.11
IUPAC Namemethyl 5-[ethyl-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate
SMILESCCN(c1nc(-c2ccc(F)cc2)sc1C)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1
InChIInChI=1S/C22H23FN2O4S2/c1-6-25(20-15(4)30-21(24-20)16-7-9-17(23)10-8-16)31(27,28)18-11-13(2)14(3)19(12-18)22(26)29-5/h7-12H,6H2,1-5H3
InChIKeyQDZVKOAAHXIDJV-UHFFFAOYSA-N
XLogP4.88
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[ethyl-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate?
The IUPAC name of methyl 5-[ethyl-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate (CID 69232480) is methyl 5-[ethyl-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate.
What is the SMILES notation for methyl 5-[ethyl-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate?
The canonical SMILES for methyl 5-[ethyl-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate is CCN(c1nc(-c2ccc(F)cc2)sc1C)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[ethyl-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate?
The InChIKey is QDZVKOAAHXIDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S2/c1-6-25(20-15(4)30-21(24-20)16-7-9-17(23)10-8-16)31(27,28)18-11-13(2)14(3)19(12-18)22(26)29-5/h7-12H,6H2,1-5H3.
What are the key properties of methyl 5-[ethyl-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate?
methyl 5-[ethyl-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate has a molecular weight of 462.57 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[ethyl-[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate is sourced from PubChem (CID 69232480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).