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

C22H19F3N2O4S2 — CID 2550268

IUPAC(2-methyl-1,3-thiazol-4-yl)methyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCc2csc(C)n2)c1
InChIInChI=1S/C22H19F3N2O4S2/c1-3-10-27(19-8-5-7-17(12-19)22(23,24)25)33(29,30)20-9-4-6-16(11-20)21(28)31-13-18-14-32-15(2)26-18/h3-9,11-12,14H,1,10,13H2,2H3
InChIKeyYPRRSZUQZFSSTO-UHFFFAOYSA-N
MW496.53 g/mol
LogP5.21
Rot. Bonds8

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

(2-methyl-1,3-thiazol-4-yl)methyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 2550268) has the molecular formula C22H19F3N2O4S2 and a molecular weight of 496.53 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)methyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)methyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID2550268
Molecular FormulaC22H19F3N2O4S2
Molecular Weight496.53 g/mol
Exact Mass496.07
IUPAC Name(2-methyl-1,3-thiazol-4-yl)methyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCc2csc(C)n2)c1
InChIInChI=1S/C22H19F3N2O4S2/c1-3-10-27(19-8-5-7-17(12-19)22(23,24)25)33(29,30)20-9-4-6-16(11-20)21(28)31-13-18-14-32-15(2)26-18/h3-9,11-12,14H,1,10,13H2,2H3
InChIKeyYPRRSZUQZFSSTO-UHFFFAOYSA-N
XLogP5.21
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 2550268) is (2-methyl-1,3-thiazol-4-yl)methyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)methyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)methyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate is C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCc2csc(C)n2)c1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)methyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is YPRRSZUQZFSSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4S2/c1-3-10-27(19-8-5-7-17(12-19)22(23,24)25)33(29,30)20-9-4-6-16(11-20)21(28)31-13-18-14-32-15(2)26-18/h3-9,11-12,14H,1,10,13H2,2H3.
What are the key properties of (2-methyl-1,3-thiazol-4-yl)methyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
(2-methyl-1,3-thiazol-4-yl)methyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 496.53 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)methyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 2550268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).