ethyl 2-[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate

C18H23N3O6S2 — CID 142660019

IUPACethyl 2-[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(C2CC(S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C18H23N3O6S2/c1-2-26-17(22)14-10-29-16(19-14)15-7-13(28)8-20(15)18(23)27-9-11-3-5-12(6-4-11)21(24)25/h3-6,13-16,19,28H,2,7-10H2,1H3
InChIKeySZUNBOOMHVBAMK-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.20
Rot. Bonds6

About ethyl 2-[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate

ethyl 2-[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate (PubChem CID 142660019) has the molecular formula C18H23N3O6S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl 2-[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate
PubChem CID142660019
Molecular FormulaC18H23N3O6S2
Molecular Weight441.53 g/mol
Exact Mass441.10
IUPAC Nameethyl 2-[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(C2CC(S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C18H23N3O6S2/c1-2-26-17(22)14-10-29-16(19-14)15-7-13(28)8-20(15)18(23)27-9-11-3-5-12(6-4-11)21(24)25/h3-6,13-16,19,28H,2,7-10H2,1H3
InChIKeySZUNBOOMHVBAMK-UHFFFAOYSA-N
XLogP2.20
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate
CID 10745495
ethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate
CID 10222761
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(4-nitrophenyl)methyl (2S,4S)-2-[[(2R)-2-hydroxybutyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 15283425
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
ethyl (2R,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000704
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 19990919
(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 18647676
(4-nitrophenyl)methyl 4-sulfanyl-2-[3-(2-thiomorpholin-4-ylacetyl)-1,3-thiazolidin-2-yl]pyrrolidine-1-carboxylate
CID 142660024
(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl 2-[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate (CID 142660019) is ethyl 2-[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl 2-[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate is CCOC(=O)C1CSC(C2CC(S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)N1.
What is the InChIKey of ethyl 2-[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is SZUNBOOMHVBAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S2/c1-2-26-17(22)14-10-29-16(19-14)15-7-13(28)8-20(15)18(23)27-9-11-3-5-12(6-4-11)21(24)25/h3-6,13-16,19,28H,2,7-10H2,1H3.
What are the key properties of ethyl 2-[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate?
ethyl 2-[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 142660019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).