2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide

C23H26Cl2N2O2S — CID 42744012

IUPAC2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCNC(=O)C1CSC(c2ccc(Cl)c(Cl)c2)N1C(=O)c1ccc(C)cc1
InChIInChI=1S/C23H26Cl2N2O2S/c1-3-4-5-12-26-21(28)20-14-30-23(17-10-11-18(24)19(25)13-17)27(20)22(29)16-8-6-15(2)7-9-16/h6-11,13,20,23H,3-5,12,14H2,1-2H3,(H,26,28)
InChIKeyXPTJEVGGSGCASA-UHFFFAOYSA-N
MW465.45 g/mol
LogP5.86
Rot. Bonds7

About 2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide

2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide (PubChem CID 42744012) has the molecular formula C23H26Cl2N2O2S and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
PubChem CID42744012
Molecular FormulaC23H26Cl2N2O2S
Molecular Weight465.45 g/mol
Exact Mass464.11
IUPAC Name2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCNC(=O)C1CSC(c2ccc(Cl)c(Cl)c2)N1C(=O)c1ccc(C)cc1
InChIInChI=1S/C23H26Cl2N2O2S/c1-3-4-5-12-26-21(28)20-14-30-23(17-10-11-18(24)19(25)13-17)27(20)22(29)16-8-6-15(2)7-9-16/h6-11,13,20,23H,3-5,12,14H2,1-2H3,(H,26,28)
InChIKeyXPTJEVGGSGCASA-UHFFFAOYSA-N
XLogP5.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 55.86
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

2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
CID 42744011
(2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 7288637
(2S,4R)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide
CID 7419346
(2S,4R)-N-butyl-2-(3-fluorophenyl)-3-(3-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 7337817
(2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 7288424
(2R,4R)-3-(2-chlorobenzoyl)-2-(furan-3-yl)-N-hexyl-1,3-thiazolidine-4-carboxamide
CID 7356695
2-(4-fluorophenyl)-3-(4-methylbenzoyl)-N-(2-piperidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 3997234
methyl 2-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42729205
2-(furan-3-yl)-N-(2-methoxyethyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42745217
3-acetyl-2-(3-fluorophenyl)-N-hexyl-1,3-thiazolidine-4-carboxamide
CID 4542958
(2S,4S)-3-benzoyl-2-cyclohexyl-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 7355982
methyl (2S,4R)-2-(4-chlorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 1477729

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide (CID 42744012) is 2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide is CCCCCNC(=O)C1CSC(c2ccc(Cl)c(Cl)c2)N1C(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is XPTJEVGGSGCASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O2S/c1-3-4-5-12-26-21(28)20-14-30-23(17-10-11-18(24)19(25)13-17)27(20)22(29)16-8-6-15(2)7-9-16/h6-11,13,20,23H,3-5,12,14H2,1-2H3,(H,26,28).
What are the key properties of 2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide?
2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 465.45 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 42744012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).