tert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate

C23H27ClN2O3S — CID 25407730

IUPACtert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESC[C@H](NC(=O)[C@@H]1CS[C@@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H27ClN2O3S/c1-15(16-8-6-5-7-9-16)25-20(27)19-14-30-21(17-10-12-18(24)13-11-17)26(19)22(28)29-23(2,3)4/h5-13,15,19,21H,14H2,1-4H3,(H,25,27)/t15-,19-,21-/m0/s1
InChIKeyHOWHGGJWBVJQGK-ZRCAFCQKSA-N
MW447.00 g/mol
LogP5.57
Rot. Bonds4

About tert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate

tert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 25407730) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
PubChem CID25407730
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.00 g/mol
Exact Mass446.14
IUPAC Nametert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESC[C@H](NC(=O)[C@@H]1CS[C@@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H27ClN2O3S/c1-15(16-8-6-5-7-9-16)25-20(27)19-14-30-21(17-10-12-18(24)13-11-17)26(19)22(28)29-23(2,3)4/h5-13,15,19,21H,14H2,1-4H3,(H,25,27)/t15-,19-,21-/m0/s1
InChIKeyHOWHGGJWBVJQGK-ZRCAFCQKSA-N
XLogP5.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.00
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,4S)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 41244220
3-(4-chlorobenzoyl)-N-(1-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxamide
CID 3986866
tert-butyl 2-(4-chlorophenyl)-4-(cyclohexylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 4544693
2-(4-tert-butylphenyl)-3-(4-methoxybenzoyl)-N-(1-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 4534669
3-(2-fluorobenzoyl)-2-phenyl-N-(1-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 42744425
2-tert-butyl-3-(2-chlorobenzoyl)-N-(1-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 42745281
tert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate
CID 41244925
2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 4562858
(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
tert-butyl 4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate
CID 67902191
tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 51968674

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 25407730) is tert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate is C[C@H](NC(=O)[C@@H]1CS[C@@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is HOWHGGJWBVJQGK-ZRCAFCQKSA-N. The full InChI is InChI=1S/C23H27ClN2O3S/c1-15(16-8-6-5-7-9-16)25-20(27)19-14-30-21(17-10-12-18(24)13-11-17)26(19)22(28)29-23(2,3)4/h5-13,15,19,21H,14H2,1-4H3,(H,25,27)/t15-,19-,21-/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
tert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 447.00 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 25407730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).