(2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide

C21H22ClFN2O2S — CID 7288424

IUPAC(2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide
SMILESCCCCNC(=O)[C@H]1CS[C@H](c2cccc(F)c2)N1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H22ClFN2O2S/c1-2-3-11-24-19(26)18-13-28-21(14-7-6-8-15(23)12-14)25(18)20(27)16-9-4-5-10-17(16)22/h4-10,12,18,21H,2-3,11,13H2,1H3,(H,24,26)/t18-,21-/m1/s1
InChIKeyWZEWMLQTXPTBBO-WIYYLYMNSA-N
MW420.94 g/mol
LogP4.65
Rot. Bonds6

About (2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide

(2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 7288424) has the molecular formula C21H22ClFN2O2S and a molecular weight of 420.94 g/mol. Its IUPAC name is (2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide
PubChem CID7288424
Molecular FormulaC21H22ClFN2O2S
Molecular Weight420.94 g/mol
Exact Mass420.11
IUPAC Name(2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide
SMILESCCCCNC(=O)[C@H]1CS[C@H](c2cccc(F)c2)N1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H22ClFN2O2S/c1-2-3-11-24-19(26)18-13-28-21(14-7-6-8-15(23)12-14)25(18)20(27)16-9-4-5-10-17(16)22/h4-10,12,18,21H,2-3,11,13H2,1H3,(H,24,26)/t18-,21-/m1/s1
InChIKeyWZEWMLQTXPTBBO-WIYYLYMNSA-N
XLogP4.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 42748496
(2R,4R)-3-(2-chlorobenzoyl)-2-(4-fluorophenyl)-N-propyl-1,3-thiazolidine-4-carboxamide
CID 7215999
(2S,4R)-N-butyl-2-(3-fluorophenyl)-3-(3-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 7337817
3-acetyl-2-(3-fluorophenyl)-N-hexyl-1,3-thiazolidine-4-carboxamide
CID 4542958
(2S,4R)-2-(3-fluorophenyl)-3-(2-methylpropanoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 7362577
(2S,4S)-2-(3-fluorophenyl)-3-(2-methylpropanoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 7362578
(2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-thiophen-2-yl-1,3-thiazolidine-4-carboxamide
CID 7498305
(2R,4R)-3-(2-chlorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide
CID 7356695
3-benzoyl-2-(3-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
CID 42748298
3-(4-chlorobenzoyl)-2-(3-fluorophenyl)-N-(2-piperidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 4542964
3-butanoyl-2-(3-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
CID 42748586
N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)-3-propanoyl-1,3-thiazolidine-4-carboxamide
CID 42748553

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide (CID 7288424) is (2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide is CCCCNC(=O)[C@H]1CS[C@H](c2cccc(F)c2)N1C(=O)c1ccccc1Cl.
What is the InChIKey of (2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is WZEWMLQTXPTBBO-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H22ClFN2O2S/c1-2-3-11-24-19(26)18-13-28-21(14-7-6-8-15(23)12-14)25(18)20(27)16-9-4-5-10-17(16)22/h4-10,12,18,21H,2-3,11,13H2,1H3,(H,24,26)/t18-,21-/m1/s1.
What are the key properties of (2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide?
(2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 420.94 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 7288424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).