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

C19H27NO3S — CID 7296605

IUPACbutyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)[C@@H]1CS[C@@H](c2ccccc2)N1C(=O)CCCC
InChIInChI=1S/C19H27NO3S/c1-3-5-12-17(21)20-16(19(22)23-13-6-4-2)14-24-18(20)15-10-8-7-9-11-15/h7-11,16,18H,3-6,12-14H2,1-2H3/t16-,18-/m0/s1
InChIKeyYGJTUTLWOQQCPO-WMZOPIPTSA-N
MW349.50 g/mol
LogP4.16
Rot. Bonds8

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

butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate (PubChem CID 7296605) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
PubChem CID7296605
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Namebutyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)[C@@H]1CS[C@@H](c2ccccc2)N1C(=O)CCCC
InChIInChI=1S/C19H27NO3S/c1-3-5-12-17(21)20-16(19(22)23-13-6-4-2)14-24-18(20)15-10-8-7-9-11-15/h7-11,16,18H,3-6,12-14H2,1-2H3/t16-,18-/m0/s1
InChIKeyYGJTUTLWOQQCPO-WMZOPIPTSA-N
XLogP4.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.16
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 (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415567
butyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415565
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
butyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate
CID 4552881
propyl (2R,4S)-2-(2-chlorophenyl)-3-hexanoyl-1,3-thiazolidine-4-carboxylate
CID 7439910
N-(3-methylbutyl)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxamide
CID 42744403
butyl 2-(2-chlorophenyl)-3-(2-phenylcyclopropanecarbonyl)-1,3-thiazolidine-4-carboxylate
CID 4020625
2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809707
butyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate
CID 42748996
3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728488
butyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42744574

Frequently Asked Questions

What is the IUPAC name of butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate (CID 7296605) is butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)[C@@H]1CS[C@@H](c2ccccc2)N1C(=O)CCCC.
What is the InChIKey of butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is YGJTUTLWOQQCPO-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-3-5-12-17(21)20-16(19(22)23-13-6-4-2)14-24-18(20)15-10-8-7-9-11-15/h7-11,16,18H,3-6,12-14H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate?
butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 349.50 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 7296605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).