(2S,4S)-2-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid

C15H17Cl2NO4S — CID 42611097

IUPAC(2S,4S)-2-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](C(=O)O)CS[C@H]1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H17Cl2NO4S/c1-15(2,3)22-14(21)18-11(13(19)20)7-23-12(18)8-4-9(16)6-10(17)5-8/h4-6,11-12H,7H2,1-3H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyKHSZHORTSXMRBP-NEPJUHHUSA-N
MW378.28 g/mol
LogP4.43
Rot. Bonds2

About (2S,4S)-2-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid

(2S,4S)-2-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 42611097) has the molecular formula C15H17Cl2NO4S and a molecular weight of 378.28 g/mol. Its IUPAC name is (2S,4S)-2-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID42611097
Molecular FormulaC15H17Cl2NO4S
Molecular Weight378.28 g/mol
Exact Mass377.03
IUPAC Name(2S,4S)-2-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](C(=O)O)CS[C@H]1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H17Cl2NO4S/c1-15(2,3)22-14(21)18-11(13(19)20)7-23-12(18)8-4-9(16)6-10(17)5-8/h4-6,11-12H,7H2,1-3H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyKHSZHORTSXMRBP-NEPJUHHUSA-N
XLogP4.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4S)-2-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 1096419
2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 4562858
(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
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
tert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate
CID 41244925
(2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713183
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
(2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 141184962
(2R,4S)-2-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylate
CID 6966236

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-2-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid (CID 42611097) is (2S,4S)-2-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H](C(=O)O)CS[C@H]1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2S,4S)-2-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KHSZHORTSXMRBP-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H17Cl2NO4S/c1-15(2,3)22-14(21)18-11(13(19)20)7-23-12(18)8-4-9(16)6-10(17)5-8/h4-6,11-12H,7H2,1-3H3,(H,19,20)/t11-,12+/m1/s1.
What are the key properties of (2S,4S)-2-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-2-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 378.28 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 42611097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).