butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate

C19H26ClFN2O3S — CID 4266933

IUPACbutyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(CC(C)C)N1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H26ClFN2O3S/c1-4-5-8-26-18(24)16-11-27-17(9-12(2)3)23(16)19(25)22-13-6-7-15(21)14(20)10-13/h6-7,10,12,16-17H,4-5,8-9,11H2,1-3H3,(H,22,25)
InChIKeyZOTQTUOQNVRWTF-UHFFFAOYSA-N
MW416.95 g/mol
LogP5.14
Rot. Bonds7

About butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate

butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 4266933) has the molecular formula C19H26ClFN2O3S and a molecular weight of 416.95 g/mol. Its IUPAC name is butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
PubChem CID4266933
Molecular FormulaC19H26ClFN2O3S
Molecular Weight416.95 g/mol
Exact Mass416.13
IUPAC Namebutyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(CC(C)C)N1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H26ClFN2O3S/c1-4-5-8-26-18(24)16-11-27-17(9-12(2)3)23(16)19(25)22-13-6-7-15(21)14(20)10-13/h6-7,10,12,16-17H,4-5,8-9,11H2,1-3H3,(H,22,25)
InChIKeyZOTQTUOQNVRWTF-UHFFFAOYSA-N
XLogP5.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.95
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate (CID 4266933) is butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)C1CSC(CC(C)C)N1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is ZOTQTUOQNVRWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN2O3S/c1-4-5-8-26-18(24)16-11-27-17(9-12(2)3)23(16)19(25)22-13-6-7-15(21)14(20)10-13/h6-7,10,12,16-17H,4-5,8-9,11H2,1-3H3,(H,22,25).
What are the key properties of butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 416.95 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 4266933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).