3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid

C21H23NO4S — CID 42728488

IUPAC3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCOc1ccc(C(=O)N2C(C(=O)O)CSC2c2ccccc2)cc1
InChIInChI=1S/C21H23NO4S/c1-2-3-13-26-17-11-9-15(10-12-17)19(23)22-18(21(24)25)14-27-20(22)16-7-5-4-6-8-16/h4-12,18,20H,2-3,13-14H2,1H3,(H,24,25)
InChIKeyCAUGUXAWZJODDJ-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.21
Rot. Bonds7

About 3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid

3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 42728488) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID42728488
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCOc1ccc(C(=O)N2C(C(=O)O)CSC2c2ccccc2)cc1
InChIInChI=1S/C21H23NO4S/c1-2-3-13-26-17-11-9-15(10-12-17)19(23)22-18(21(24)25)14-27-20(22)16-7-5-4-6-8-16/h4-12,18,20H,2-3,13-14H2,1H3,(H,24,25)
InChIKeyCAUGUXAWZJODDJ-UHFFFAOYSA-N
XLogP4.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.21
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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Related Compounds

(2R,4R)-3-(4-bromobenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 93033477
3-(4-methoxybenzoyl)-2-phenyl-N-propyl-1,3-thiazolidine-4-carboxamide
CID 42744343
(4R)-3-acetyl-2-(4-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 23877584
2-(4-phenylmethoxyphenyl)-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
CID 42728839
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7296605
butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415567
butyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415565
3-(3,4-dimethoxybenzoyl)-2-phenyl-N-propyl-1,3-thiazolidine-4-carboxamide
CID 42744233
2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 3914027
butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42658113
3-(4-methoxybenzoyl)-N-(4-methylphenyl)-2-phenyl-1,3-thiazolidine-4-carboxamide
CID 4005541

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid (CID 42728488) is 3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid is CCCCOc1ccc(C(=O)N2C(C(=O)O)CSC2c2ccccc2)cc1.
What is the InChIKey of 3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CAUGUXAWZJODDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-2-3-13-26-17-11-9-15(10-12-17)19(23)22-18(21(24)25)14-27-20(22)16-7-5-4-6-8-16/h4-12,18,20H,2-3,13-14H2,1H3,(H,24,25).
What are the key properties of 3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 385.49 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 42728488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).