ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate

C12H12N2O5S — CID 71369510

IUPACethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)C1NC(=S)OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O5S/c1-2-18-11(15)9-10(19-12(20)13-9)7-3-5-8(6-4-7)14(16)17/h3-6,9-10H,2H2,1H3,(H,13,20)
InChIKeyCEKPTDTYMUAFGU-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.47
Rot. Bonds4

About ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate

ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate (PubChem CID 71369510) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
PubChem CID71369510
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Nameethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)C1NC(=S)OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O5S/c1-2-18-11(15)9-10(19-12(20)13-9)7-3-5-8(6-4-7)14(16)17/h3-6,9-10H,2H2,1H3,(H,13,20)
InChIKeyCEKPTDTYMUAFGU-UHFFFAOYSA-N
XLogP1.47
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.47
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

ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15501175
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
ethyl 5-(4-methoxyphenyl)-2-oxo-1,3-oxazolidine-4-carboxylate
CID 139842665
ethyl (2R,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000704
diethyl (2R,6S)-2-(4-nitrophenyl)-4-phenyl-3,6-dihydro-2H-1,3-oxazine-5,6-dicarboxylate
CID 11091216
ethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate
CID 46188100
ethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate
CID 69497347
2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate
CID 10738472
ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7381056
2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane
CID 23416862

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
The IUPAC name of ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate (CID 71369510) is ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate is CCOC(=O)C1NC(=S)OC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
The InChIKey is CEKPTDTYMUAFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-2-18-11(15)9-10(19-12(20)13-9)7-3-5-8(6-4-7)14(16)17/h3-6,9-10H,2H2,1H3,(H,13,20).
What are the key properties of ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate has a molecular weight of 296.30 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 71369510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).