propyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate

C17H22BrNO3S — CID 7330944

IUPACpropyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
SMILESCCCOC(=O)[C@H]1CS[C@H](C(C)C)N1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H22BrNO3S/c1-4-9-22-17(21)14-10-23-16(11(2)3)19(14)15(20)12-5-7-13(18)8-6-12/h5-8,11,14,16H,4,9-10H2,1-3H3/t14-,16-/m1/s1
InChIKeyNBRNDUJVIXVPBV-GDBMZVCRSA-N
MW400.34 g/mol
LogP3.94
Rot. Bonds5

About propyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate

propyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate (PubChem CID 7330944) has the molecular formula C17H22BrNO3S and a molecular weight of 400.34 g/mol. Its IUPAC name is propyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namepropyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
PubChem CID7330944
Molecular FormulaC17H22BrNO3S
Molecular Weight400.34 g/mol
Exact Mass399.05
IUPAC Namepropyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
SMILESCCCOC(=O)[C@H]1CS[C@H](C(C)C)N1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H22BrNO3S/c1-4-9-22-17(21)14-10-23-16(11(2)3)19(14)15(20)12-5-7-13(18)8-6-12/h5-8,11,14,16H,4,9-10H2,1-3H3/t14-,16-/m1/s1
InChIKeyNBRNDUJVIXVPBV-GDBMZVCRSA-N
XLogP3.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze propyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate with MolForge

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Related Compounds

butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7417425
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
butyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7328067
2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 3561416
butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7362470
butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745476
butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42748893
propyl 3-(3-bromobenzoyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42729271
ethyl 3-(4-bromobenzoyl)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylate
CID 42727849
propyl (2S,4R)-3-benzoyl-2-(2-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 7231770
3-(6-bromopyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 66462662

Frequently Asked Questions

What is the IUPAC name of propyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of propyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate (CID 7330944) is propyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for propyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for propyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate is CCCOC(=O)[C@H]1CS[C@H](C(C)C)N1C(=O)c1ccc(Br)cc1.
What is the InChIKey of propyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The InChIKey is NBRNDUJVIXVPBV-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H22BrNO3S/c1-4-9-22-17(21)14-10-23-16(11(2)3)19(14)15(20)12-5-7-13(18)8-6-12/h5-8,11,14,16H,4,9-10H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of propyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
propyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate has a molecular weight of 400.34 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 7330944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).