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

C18H24N2O5S — CID 7482063

IUPACpropyl (2R,4S)-3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
SMILESCCCOC(=O)[C@H]1CS[C@H](C(C)C)N1C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O5S/c1-5-8-25-18(22)15-10-26-17(11(2)3)19(15)16(21)13-7-6-12(4)14(9-13)20(23)24/h6-7,9,11,15,17H,5,8,10H2,1-4H3/t15-,17-/m1/s1
InChIKeySHHIDEWGCBQPCP-NVXWUHKLSA-N
MW380.47 g/mol
LogP3.40
Rot. Bonds6

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

propyl (2R,4S)-3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate (PubChem CID 7482063) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is propyl (2R,4S)-3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namepropyl (2R,4S)-3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
PubChem CID7482063
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Namepropyl (2R,4S)-3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
SMILESCCCOC(=O)[C@H]1CS[C@H](C(C)C)N1C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O5S/c1-5-8-25-18(22)15-10-26-17(11(2)3)19(15)16(21)13-7-6-12(4)14(9-13)20(23)24/h6-7,9,11,15,17H,5,8,10H2,1-4H3/t15-,17-/m1/s1
InChIKeySHHIDEWGCBQPCP-NVXWUHKLSA-N
XLogP3.40
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propyl 3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 5095024
butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7417425
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
2-methylpropyl 2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
CID 42729183
(2R,4S)-2-(2-chlorophenyl)-3-(4-methyl-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 1264988
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 3-(2,2-dimethylpropanoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 42728913
[(2S)-1-amino-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2628577
propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5056455
[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119436534
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119646891

Frequently Asked Questions

What is the IUPAC name of propyl (2R,4S)-3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of propyl (2R,4S)-3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate (CID 7482063) is propyl (2R,4S)-3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for propyl (2R,4S)-3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for propyl (2R,4S)-3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate is CCCOC(=O)[C@H]1CS[C@H](C(C)C)N1C(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of propyl (2R,4S)-3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The InChIKey is SHHIDEWGCBQPCP-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-5-8-25-18(22)15-10-26-17(11(2)3)19(15)16(21)13-7-6-12(4)14(9-13)20(23)24/h6-7,9,11,15,17H,5,8,10H2,1-4H3/t15-,17-/m1/s1.
What are the key properties of propyl (2R,4S)-3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
propyl (2R,4S)-3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2R,4S)-3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 7482063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).