3-(2-methylbenzoyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C24H21NO4S — CID 42729234

IUPAC3-(2-methylbenzoyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccccc1C(=O)N1C(C(=O)O)CSC1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H21NO4S/c1-16-8-5-6-13-20(16)22(26)25-21(24(27)28)15-30-23(25)17-9-7-12-19(14-17)29-18-10-3-2-4-11-18/h2-14,21,23H,15H2,1H3,(H,27,28)
InChIKeyGHQNFLFZSXDFGC-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.13
Rot. Bonds5

About 3-(2-methylbenzoyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

3-(2-methylbenzoyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 42729234) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-(2-methylbenzoyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylbenzoyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID42729234
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name3-(2-methylbenzoyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccccc1C(=O)N1C(C(=O)O)CSC1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H21NO4S/c1-16-8-5-6-13-20(16)22(26)25-21(24(27)28)15-30-23(25)17-9-7-12-19(14-17)29-18-10-3-2-4-11-18/h2-14,21,23H,15H2,1H3,(H,27,28)
InChIKeyGHQNFLFZSXDFGC-UHFFFAOYSA-N
XLogP5.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid
CID 90789628
(2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 809608
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
2-cyclopropyl-3-(2-hydroxy-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63781785
methyl (2R,4R)-3-(2-chlorobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 1061758
methyl (2R,4S)-3-(2-chlorobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 1061757
(2S,4S)-3-(2-chlorobenzoyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxylic acid
CID 809630
(2R,4R)-3-(2-chlorobenzoyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxylic acid
CID 809634
3-(2-chlorobenzoyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxylic acid
CID 3627194
3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728488
(2R,4R)-3-(4-bromobenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 93033477
3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 139903120

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbenzoyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2-methylbenzoyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 42729234) is 3-(2-methylbenzoyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2-methylbenzoyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2-methylbenzoyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is Cc1ccccc1C(=O)N1C(C(=O)O)CSC1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-(2-methylbenzoyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GHQNFLFZSXDFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-16-8-5-6-13-20(16)22(26)25-21(24(27)28)15-30-23(25)17-9-7-12-19(14-17)29-18-10-3-2-4-11-18/h2-14,21,23H,15H2,1H3,(H,27,28).
What are the key properties of 3-(2-methylbenzoyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
3-(2-methylbenzoyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 419.50 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbenzoyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 42729234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).