butyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate

C22H27NO3S — CID 7328067

IUPACbutyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)[C@@H]1CS[C@H](C(C)C)N1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H27NO3S/c1-4-5-12-26-22(25)19-14-27-21(15(2)3)23(19)20(24)18-11-10-16-8-6-7-9-17(16)13-18/h6-11,13,15,19,21H,4-5,12,14H2,1-3H3/t19-,21+/m0/s1
InChIKeyPUFTWZDIODPEEU-PZJWPPBQSA-N
MW385.53 g/mol
LogP4.72
Rot. Bonds6

About butyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate

butyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate (PubChem CID 7328067) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is butyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
PubChem CID7328067
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Namebutyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)[C@@H]1CS[C@H](C(C)C)N1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H27NO3S/c1-4-5-12-26-22(25)19-14-27-21(15(2)3)23(19)20(24)18-11-10-16-8-6-7-9-17(16)13-18/h6-11,13,15,19,21H,4-5,12,14H2,1-3H3/t19-,21+/m0/s1
InChIKeyPUFTWZDIODPEEU-PZJWPPBQSA-N
XLogP4.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.72
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-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7417425
butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7362470
propyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7330944
propyl (2R,4S)-3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7482063
propyl 3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 5095024
propyl 2-(2-chlorophenyl)-3-(naphthalene-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 5203660
methyl 3-(naphthalene-2-carbonyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729362
2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 3561416
butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42748893
butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745476
butyl (2S,4S)-3-(3-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylate
CID 7396132
butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415567

Frequently Asked Questions

What is the IUPAC name of butyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate (CID 7328067) is butyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)[C@@H]1CS[C@H](C(C)C)N1C(=O)c1ccc2ccccc2c1.
What is the InChIKey of butyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The InChIKey is PUFTWZDIODPEEU-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-4-5-12-26-22(25)19-14-27-21(15(2)3)23(19)20(24)18-11-10-16-8-6-7-9-17(16)13-18/h6-11,13,15,19,21H,4-5,12,14H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of butyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
butyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate has a molecular weight of 385.53 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 7328067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).