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

C19H27NO4S — CID 7417425

IUPACbutyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)[C@H]1CS[C@@H](C(C)C)N1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H27NO4S/c1-5-6-11-24-19(22)16-12-25-18(13(2)3)20(16)17(21)14-7-9-15(23-4)10-8-14/h7-10,13,16,18H,5-6,11-12H2,1-4H3/t16-,18+/m1/s1
InChIKeyMNNZQCRMYIMCTH-AEFFLSMTSA-N
MW365.50 g/mol
LogP3.58
Rot. Bonds7

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

butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate (PubChem CID 7417425) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
PubChem CID7417425
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Namebutyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)[C@H]1CS[C@@H](C(C)C)N1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H27NO4S/c1-5-6-11-24-19(22)16-12-25-18(13(2)3)20(16)17(21)14-7-9-15(23-4)10-8-14/h7-10,13,16,18H,5-6,11-12H2,1-4H3/t16-,18+/m1/s1
InChIKeyMNNZQCRMYIMCTH-AEFFLSMTSA-N
XLogP3.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7328067
propyl (2R,4S)-3-(4-bromobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7330944
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
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 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42748893
butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate
CID 42729805
butyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 7232189
2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42729397
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 (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate (CID 7417425) is butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)[C@H]1CS[C@@H](C(C)C)N1C(=O)c1ccc(OC)cc1.
What is the InChIKey of butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The InChIKey is MNNZQCRMYIMCTH-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-5-6-11-24-19(22)16-12-25-18(13(2)3)20(16)17(21)14-7-9-15(23-4)10-8-14/h7-10,13,16,18H,5-6,11-12H2,1-4H3/t16-,18+/m1/s1.
What are the key properties of butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate has a molecular weight of 365.50 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 7417425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).