butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate

C18H24FNO3S — CID 7362470

IUPACbutyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)[C@@H]1CS[C@@H](C(C)C)N1C(=O)c1ccccc1F
InChIInChI=1S/C18H24FNO3S/c1-4-5-10-23-18(22)15-11-24-17(12(2)3)20(15)16(21)13-8-6-7-9-14(13)19/h6-9,12,15,17H,4-5,10-11H2,1-3H3/t15-,17-/m0/s1
InChIKeyRGCIQBAFNMLVME-RDJZCZTQSA-N
MW353.46 g/mol
LogP3.71
Rot. Bonds6

About butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate

butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate (PubChem CID 7362470) has the molecular formula C18H24FNO3S and a molecular weight of 353.46 g/mol. Its IUPAC name is butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
PubChem CID7362470
Molecular FormulaC18H24FNO3S
Molecular Weight353.46 g/mol
Exact Mass353.15
IUPAC Namebutyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)[C@@H]1CS[C@@H](C(C)C)N1C(=O)c1ccccc1F
InChIInChI=1S/C18H24FNO3S/c1-4-5-10-23-18(22)15-11-24-17(12(2)3)20(15)16(21)13-8-6-7-9-14(13)19/h6-9,12,15,17H,4-5,10-11H2,1-3H3/t15-,17-/m0/s1
InChIKeyRGCIQBAFNMLVME-RDJZCZTQSA-N
XLogP3.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.71
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

(2S,4S)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 93033237
butyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7328067
butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7417425
propyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7330944
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
ethyl 2-(2-chlorophenyl)-3-(2-fluorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728809
(2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 809620
butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745476
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
propyl 3-(2-methoxybenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745536

Frequently Asked Questions

What is the IUPAC name of butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate (CID 7362470) is butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)[C@@H]1CS[C@@H](C(C)C)N1C(=O)c1ccccc1F.
What is the InChIKey of butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The InChIKey is RGCIQBAFNMLVME-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H24FNO3S/c1-4-5-10-23-18(22)15-11-24-17(12(2)3)20(15)16(21)13-8-6-7-9-14(13)19/h6-9,12,15,17H,4-5,10-11H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 7362470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).