methyl 4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamoyloxymethyl]benzoate

C22H18F3N3O5S — CID 6733346

IUPACmethyl 4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamoyloxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)NNC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1
InChIInChI=1S/C22H18F3N3O5S/c1-12-17(34-19(26-12)14-7-9-16(10-8-14)22(23,24)25)18(29)27-28-21(31)33-11-13-3-5-15(6-4-13)20(30)32-2/h3-10H,11H2,1-2H3,(H,27,29)(H,28,31)
InChIKeyRKCDQMBYWNYCBO-UHFFFAOYSA-N
MW493.46 g/mol
LogP4.50
Rot. Bonds5

About methyl 4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamoyloxymethyl]benzoate

methyl 4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamoyloxymethyl]benzoate (PubChem CID 6733346) has the molecular formula C22H18F3N3O5S and a molecular weight of 493.46 g/mol. Its IUPAC name is methyl 4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamoyloxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamoyloxymethyl]benzoate
PubChem CID6733346
Molecular FormulaC22H18F3N3O5S
Molecular Weight493.46 g/mol
Exact Mass493.09
IUPAC Namemethyl 4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamoyloxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)NNC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1
InChIInChI=1S/C22H18F3N3O5S/c1-12-17(34-19(26-12)14-7-9-16(10-8-14)22(23,24)25)18(29)27-28-21(31)33-11-13-3-5-15(6-4-13)20(30)32-2/h3-10H,11H2,1-2H3,(H,27,29)(H,28,31)
InChIKeyRKCDQMBYWNYCBO-UHFFFAOYSA-N
XLogP4.50
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamoyloxymethyl]benzoate?
The IUPAC name of methyl 4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamoyloxymethyl]benzoate (CID 6733346) is methyl 4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamoyloxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamoyloxymethyl]benzoate?
The canonical SMILES for methyl 4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamoyloxymethyl]benzoate is COC(=O)c1ccc(COC(=O)NNC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1.
What is the InChIKey of methyl 4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamoyloxymethyl]benzoate?
The InChIKey is RKCDQMBYWNYCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O5S/c1-12-17(34-19(26-12)14-7-9-16(10-8-14)22(23,24)25)18(29)27-28-21(31)33-11-13-3-5-15(6-4-13)20(30)32-2/h3-10H,11H2,1-2H3,(H,27,29)(H,28,31).
What are the key properties of methyl 4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamoyloxymethyl]benzoate?
methyl 4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamoyloxymethyl]benzoate has a molecular weight of 493.46 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamoyloxymethyl]benzoate is sourced from PubChem (CID 6733346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).