[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

C15H19N3O4S2 — CID 7583953

IUPAC[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)SC(=S)N1CCCC1
InChIInChI=1S/C15H19N3O4S2/c1-10(24-15(23)17-7-3-4-8-17)14(19)16-12-9-11(18(20)21)5-6-13(12)22-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,19)/t10-/m0/s1
InChIKeySTEHAKJEZQTOGT-JTQLQIEISA-N
MW369.47 g/mol
LogP3.04
Rot. Bonds5

About [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 7583953) has the molecular formula C15H19N3O4S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID7583953
Molecular FormulaC15H19N3O4S2
Molecular Weight369.47 g/mol
Exact Mass369.08
IUPAC Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)SC(=S)N1CCCC1
InChIInChI=1S/C15H19N3O4S2/c1-10(24-15(23)17-7-3-4-8-17)14(19)16-12-9-11(18(20)21)5-6-13(12)22-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,19)/t10-/m0/s1
InChIKeySTEHAKJEZQTOGT-JTQLQIEISA-N
XLogP3.04
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-5-nitrophenyl)pyrrolidine-1-carboxamide
CID 47191407
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 24687066
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7815568
N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 18073888
methyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate
CID 8766037
(2S)-N-(2-methoxy-5-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 2654021
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2629172
(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2665494
N-(2-methoxy-5-nitrophenyl)cyclohexanecarboxamide
CID 798555
(2S)-2-[4-[(2S)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221207

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (CID 7583953) is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)SC(=S)N1CCCC1.
What is the InChIKey of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is STEHAKJEZQTOGT-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19N3O4S2/c1-10(24-15(23)17-7-3-4-8-17)14(19)16-12-9-11(18(20)21)5-6-13(12)22-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,19)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 369.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7583953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).