ethyl 2-[[4-nitro-N-(pyrrolidine-1-carbothioyl)anilino]methyl]prop-2-enoate

C17H21N3O4S — CID 102282354

IUPACethyl 2-[[4-nitro-N-(pyrrolidine-1-carbothioyl)anilino]methyl]prop-2-enoate
SMILESC=C(CN(C(=S)N1CCCC1)c1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C17H21N3O4S/c1-3-24-16(21)13(2)12-19(17(25)18-10-4-5-11-18)14-6-8-15(9-7-14)20(22)23/h6-9H,2-5,10-12H2,1H3
InChIKeyINZKJNPORWOTQA-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.90
Rot. Bonds6

About ethyl 2-[[4-nitro-N-(pyrrolidine-1-carbothioyl)anilino]methyl]prop-2-enoate

ethyl 2-[[4-nitro-N-(pyrrolidine-1-carbothioyl)anilino]methyl]prop-2-enoate (PubChem CID 102282354) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is ethyl 2-[[4-nitro-N-(pyrrolidine-1-carbothioyl)anilino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[4-nitro-N-(pyrrolidine-1-carbothioyl)anilino]methyl]prop-2-enoate
PubChem CID102282354
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Nameethyl 2-[[4-nitro-N-(pyrrolidine-1-carbothioyl)anilino]methyl]prop-2-enoate
SMILESC=C(CN(C(=S)N1CCCC1)c1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C17H21N3O4S/c1-3-24-16(21)13(2)12-19(17(25)18-10-4-5-11-18)14-6-8-15(9-7-14)20(22)23/h6-9H,2-5,10-12H2,1H3
InChIKeyINZKJNPORWOTQA-UHFFFAOYSA-N
XLogP2.90
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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

ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate
CID 15415156
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
CID 46513780
ethyl (Z)-3-amino-2-(2-bromo-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate
CID 134846541
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513134
[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate
CID 1127216
ethyl (2E)-2-morpholin-4-yl-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 11141807
ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 8590983
1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate
CID 6733776
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 17386361

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-nitro-N-(pyrrolidine-1-carbothioyl)anilino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[4-nitro-N-(pyrrolidine-1-carbothioyl)anilino]methyl]prop-2-enoate (CID 102282354) is ethyl 2-[[4-nitro-N-(pyrrolidine-1-carbothioyl)anilino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[4-nitro-N-(pyrrolidine-1-carbothioyl)anilino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[4-nitro-N-(pyrrolidine-1-carbothioyl)anilino]methyl]prop-2-enoate is C=C(CN(C(=S)N1CCCC1)c1ccc([N+](=O)[O-])cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[4-nitro-N-(pyrrolidine-1-carbothioyl)anilino]methyl]prop-2-enoate?
The InChIKey is INZKJNPORWOTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-3-24-16(21)13(2)12-19(17(25)18-10-4-5-11-18)14-6-8-15(9-7-14)20(22)23/h6-9H,2-5,10-12H2,1H3.
What are the key properties of ethyl 2-[[4-nitro-N-(pyrrolidine-1-carbothioyl)anilino]methyl]prop-2-enoate?
ethyl 2-[[4-nitro-N-(pyrrolidine-1-carbothioyl)anilino]methyl]prop-2-enoate has a molecular weight of 363.44 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-nitro-N-(pyrrolidine-1-carbothioyl)anilino]methyl]prop-2-enoate is sourced from PubChem (CID 102282354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).