tert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate

C23H25ClN2O5S — CID 41244925

IUPACtert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)NCc2ccc3c(c2)OCO3)CS[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O5S/c1-23(2,3)31-22(28)26-17(12-32-21(26)15-5-7-16(24)8-6-15)20(27)25-11-14-4-9-18-19(10-14)30-13-29-18/h4-10,17,21H,11-13H2,1-3H3,(H,25,27)/t17-,21-/m0/s1
InChIKeyMMFZEGXHMZCUGV-UWJYYQICSA-N
MW476.98 g/mol
LogP4.74
Rot. Bonds4

About tert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate

tert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate (PubChem CID 41244925) has the molecular formula C23H25ClN2O5S and a molecular weight of 476.98 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate
PubChem CID41244925
Molecular FormulaC23H25ClN2O5S
Molecular Weight476.98 g/mol
Exact Mass476.12
IUPAC Nametert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)NCc2ccc3c(c2)OCO3)CS[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O5S/c1-23(2,3)31-22(28)26-17(12-32-21(26)15-5-7-16(24)8-6-15)20(27)25-11-14-4-9-18-19(10-14)30-13-29-18/h4-10,17,21H,11-13H2,1-3H3,(H,25,27)/t17-,21-/m0/s1
InChIKeyMMFZEGXHMZCUGV-UWJYYQICSA-N
XLogP4.74
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.98
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 4544693
N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-carbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide
CID 42745075
tert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 25407730
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458
tert-butyl 4-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281086
(2R,4S)-2-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 1096419
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide
CID 42744627
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 1077664
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224404
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
(2R,4S)-3-acetyl-2-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 7323795

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate (CID 41244925) is tert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(=O)NCc2ccc3c(c2)OCO3)CS[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate?
The InChIKey is MMFZEGXHMZCUGV-UWJYYQICSA-N. The full InChI is InChI=1S/C23H25ClN2O5S/c1-23(2,3)31-22(28)26-17(12-32-21(26)15-5-7-16(24)8-6-15)20(27)25-11-14-4-9-18-19(10-14)30-13-29-18/h4-10,17,21H,11-13H2,1-3H3,(H,25,27)/t17-,21-/m0/s1.
What are the key properties of tert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate?
tert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate has a molecular weight of 476.98 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 41244925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).