butyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate

C23H26ClNO3S — CID 4552881

IUPACbutyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(c2ccccc2Cl)N1C(=O)CCc1ccccc1
InChIInChI=1S/C23H26ClNO3S/c1-2-3-15-28-23(27)20-16-29-22(18-11-7-8-12-19(18)24)25(20)21(26)14-13-17-9-5-4-6-10-17/h4-12,20,22H,2-3,13-16H2,1H3
InChIKeyNSFILVPQTISHJM-UHFFFAOYSA-N
MW431.99 g/mol
LogP5.26
Rot. Bonds8

About butyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate

butyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 4552881) has the molecular formula C23H26ClNO3S and a molecular weight of 431.99 g/mol. Its IUPAC name is butyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate
PubChem CID4552881
Molecular FormulaC23H26ClNO3S
Molecular Weight431.99 g/mol
Exact Mass431.13
IUPAC Namebutyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(c2ccccc2Cl)N1C(=O)CCc1ccccc1
InChIInChI=1S/C23H26ClNO3S/c1-2-3-15-28-23(27)20-16-29-22(18-11-7-8-12-19(18)24)25(20)21(26)14-13-17-9-5-4-6-10-17/h4-12,20,22H,2-3,13-16H2,1H3
InChIKeyNSFILVPQTISHJM-UHFFFAOYSA-N
XLogP5.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.99
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl (2R,4S)-2-(2-chlorophenyl)-3-hexanoyl-1,3-thiazolidine-4-carboxylate
CID 7439910
butyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42744574
butyl 2-(2-chlorophenyl)-3-(2-phenylcyclopropanecarbonyl)-1,3-thiazolidine-4-carboxylate
CID 4020625
butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7296605
propyl (2S,4R)-3-benzoyl-2-(2-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 7231770
butyl 2-(2-chlorophenyl)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 4305902
propan-2-yl (2S,4R)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate
CID 7482437
propan-2-yl (2R,4S)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate
CID 7482440
propyl (2R,4S)-2-(2-chlorophenyl)-3-(cyclobutanecarbonyl)-1,3-thiazolidine-4-carboxylate
CID 7416813
propyl 2-(2-chlorophenyl)-3-(naphthalene-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 5203660
2-methylpropyl 2-(2-chlorophenyl)-3-(3-methylbutanoyl)-1,3-thiazolidine-4-carboxylate
CID 42744586
ethyl 2-(2-chlorophenyl)-3-(phenylcarbamoyl)-1,3-thiazolidine-4-carboxylate
CID 42728826

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate (CID 4552881) is butyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)C1CSC(c2ccccc2Cl)N1C(=O)CCc1ccccc1.
What is the InChIKey of butyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is NSFILVPQTISHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO3S/c1-2-3-15-28-23(27)20-16-29-22(18-11-7-8-12-19(18)24)25(20)21(26)14-13-17-9-5-4-6-10-17/h4-12,20,22H,2-3,13-16H2,1H3.
What are the key properties of butyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate?
butyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 431.99 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 4552881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).