2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid

C16H21NO4S — CID 4562858

IUPAC2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C2SCC(C(=O)O)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO4S/c1-10-5-7-11(8-6-10)13-17(12(9-22-13)14(18)19)15(20)21-16(2,3)4/h5-8,12-13H,9H2,1-4H3,(H,18,19)
InChIKeyLTCDNRNJGSQRKJ-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.43
Rot. Bonds2

About 2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid

2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 4562858) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID4562858
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C2SCC(C(=O)O)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO4S/c1-10-5-7-11(8-6-10)13-17(12(9-22-13)14(18)19)15(20)21-16(2,3)4/h5-8,12-13H,9H2,1-4H3,(H,18,19)
InChIKeyLTCDNRNJGSQRKJ-UHFFFAOYSA-N
XLogP3.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-2-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 42611097
(2R,4S)-2-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 1096419
(2S,4R)-2-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 1096432
(2S,4S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 93478051
(2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713183
tert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 25407730
tert-butyl (2R,4S)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 41244220
tert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 4544693
3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 4984401
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
(4R)-3-acetyl-2-(4-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 23877584
(2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 141184962

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid (CID 4562858) is 2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(C2SCC(C(=O)O)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LTCDNRNJGSQRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-10-5-7-11(8-6-10)13-17(12(9-22-13)14(18)19)15(20)21-16(2,3)4/h5-8,12-13H,9H2,1-4H3,(H,18,19).
What are the key properties of 2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 323.41 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 4562858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).