3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide

C22H23Cl2FN2O2S — CID 4041584

IUPAC3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)CCNC(=O)C1CSC(c2ccc(F)cc2)N1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H23Cl2FN2O2S/c1-13(2)9-10-26-20(28)19-12-30-22(14-3-6-16(25)7-4-14)27(19)21(29)17-8-5-15(23)11-18(17)24/h3-8,11,13,19,22H,9-10,12H2,1-2H3,(H,26,28)
InChIKeyRYGMQBYVIFERCN-UHFFFAOYSA-N
MW469.41 g/mol
LogP5.55
Rot. Bonds6

About 3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide

3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 4041584) has the molecular formula C22H23Cl2FN2O2S and a molecular weight of 469.41 g/mol. Its IUPAC name is 3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
PubChem CID4041584
Molecular FormulaC22H23Cl2FN2O2S
Molecular Weight469.41 g/mol
Exact Mass468.08
IUPAC Name3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)CCNC(=O)C1CSC(c2ccc(F)cc2)N1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H23Cl2FN2O2S/c1-13(2)9-10-26-20(28)19-12-30-22(14-3-6-16(25)7-4-14)27(19)21(29)17-8-5-15(23)11-18(17)24/h3-8,11,13,19,22H,9-10,12H2,1-2H3,(H,26,28)
InChIKeyRYGMQBYVIFERCN-UHFFFAOYSA-N
XLogP5.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.41
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide (CID 4041584) is 3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide is CC(C)CCNC(=O)C1CSC(c2ccc(F)cc2)N1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is RYGMQBYVIFERCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN2O2S/c1-13(2)9-10-26-20(28)19-12-30-22(14-3-6-16(25)7-4-14)27(19)21(29)17-8-5-15(23)11-18(17)24/h3-8,11,13,19,22H,9-10,12H2,1-2H3,(H,26,28).
What are the key properties of 3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide?
3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 469.41 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 4041584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).