2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate

C22H21ClF3NO3S — CID 42744591

IUPAC2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
SMILESCC(C)COC(=O)C1CSC(c2ccccc2Cl)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21ClF3NO3S/c1-13(2)11-30-21(29)18-12-31-20(16-5-3-4-6-17(16)23)27(18)19(28)14-7-9-15(10-8-14)22(24,25)26/h3-10,13,18,20H,11-12H2,1-2H3
InChIKeyNUZRFICOVXXOAY-UHFFFAOYSA-N
MW471.93 g/mol
LogP5.81
Rot. Bonds5

About 2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate

2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 42744591) has the molecular formula C22H21ClF3NO3S and a molecular weight of 471.93 g/mol. Its IUPAC name is 2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
PubChem CID42744591
Molecular FormulaC22H21ClF3NO3S
Molecular Weight471.93 g/mol
Exact Mass471.09
IUPAC Name2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
SMILESCC(C)COC(=O)C1CSC(c2ccccc2Cl)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21ClF3NO3S/c1-13(2)11-30-21(29)18-12-31-20(16-5-3-4-6-17(16)23)27(18)19(28)14-7-9-15(10-8-14)22(24,25)26/h3-10,13,18,20H,11-12H2,1-2H3
InChIKeyNUZRFICOVXXOAY-UHFFFAOYSA-N
XLogP5.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.93
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 2-(2-chlorophenyl)-3-(3-methylbutanoyl)-1,3-thiazolidine-4-carboxylate
CID 42744586
2-methylpropyl 2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
CID 42729183
propyl (2S,4R)-3-benzoyl-2-(2-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 7231770
methyl 2-(2-chlorophenyl)-3-[3-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
CID 42728775
methyl 2-(2-chlorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728767
methyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 146026666
2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 3914027
propyl 2-(2-chlorophenyl)-3-(naphthalene-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 5203660
2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42729397
ethyl 2-(2-chlorophenyl)-3-(2-fluorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728809
methyl 3-benzoyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate
CID 42729596
(2R,4R)-2-(2-chlorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 7044378

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of 2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate (CID 42744591) is 2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for 2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate is CC(C)COC(=O)C1CSC(c2ccccc2Cl)N1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is NUZRFICOVXXOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3NO3S/c1-13(2)11-30-21(29)18-12-31-20(16-5-3-4-6-17(16)23)27(18)19(28)14-7-9-15(10-8-14)22(24,25)26/h3-10,13,18,20H,11-12H2,1-2H3.
What are the key properties of 2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate?
2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 471.93 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42744591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).