butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate

C18H25NO3S — CID 7415567

IUPACbutyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)[C@H]1CS[C@@H](c2ccccc2)N1C(=O)C(C)C
InChIInChI=1S/C18H25NO3S/c1-4-5-11-22-18(21)15-12-23-17(14-9-7-6-8-10-14)19(15)16(20)13(2)3/h6-10,13,15,17H,4-5,11-12H2,1-3H3/t15-,17+/m1/s1
InChIKeyYVJDCLBSKOXTOG-WBVHZDCISA-N
MW335.47 g/mol
LogP3.63
Rot. Bonds6

About butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate

butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate (PubChem CID 7415567) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
PubChem CID7415567
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Namebutyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)[C@H]1CS[C@@H](c2ccccc2)N1C(=O)C(C)C
InChIInChI=1S/C18H25NO3S/c1-4-5-11-22-18(21)15-12-23-17(14-9-7-6-8-10-14)19(15)16(20)13(2)3/h6-10,13,15,17H,4-5,11-12H2,1-3H3/t15-,17+/m1/s1
InChIKeyYVJDCLBSKOXTOG-WBVHZDCISA-N
XLogP3.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415565
butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7296605
2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809698
2-methylpropyl (2R,4R)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809693
2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809690
(2R,4S)-N-(2-methoxyethyl)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxamide
CID 7412355
2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809707
butyl 2-(2-chlorophenyl)-3-(2-phenylcyclopropanecarbonyl)-1,3-thiazolidine-4-carboxylate
CID 4020625
butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42745503
3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728488
butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7362470
butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42748893

Frequently Asked Questions

What is the IUPAC name of butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate (CID 7415567) is butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)[C@H]1CS[C@@H](c2ccccc2)N1C(=O)C(C)C.
What is the InChIKey of butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is YVJDCLBSKOXTOG-WBVHZDCISA-N. The full InChI is InChI=1S/C18H25NO3S/c1-4-5-11-22-18(21)15-12-23-17(14-9-7-6-8-10-14)19(15)16(20)13(2)3/h6-10,13,15,17H,4-5,11-12H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 7415567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).