ethyl (2R)-2-(6-nitro-3-sulfanylidene-1,4-benzothiazin-4-yl)propanoate

C13H14N2O4S2 — CID 129410145

IUPACethyl (2R)-2-(6-nitro-3-sulfanylidene-1,4-benzothiazin-4-yl)propanoate
SMILESCCOC(=O)[C@@H](C)N1C(=S)CSc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H14N2O4S2/c1-3-19-13(16)8(2)14-10-6-9(15(17)18)4-5-11(10)21-7-12(14)20/h4-6,8H,3,7H2,1-2H3/t8-/m1/s1
InChIKeyYTPPHVGPZZXWIO-MRVPVSSYSA-N
MW326.40 g/mol
LogP2.79
Rot. Bonds4

About ethyl (2R)-2-(6-nitro-3-sulfanylidene-1,4-benzothiazin-4-yl)propanoate

ethyl (2R)-2-(6-nitro-3-sulfanylidene-1,4-benzothiazin-4-yl)propanoate (PubChem CID 129410145) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl (2R)-2-(6-nitro-3-sulfanylidene-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(6-nitro-3-sulfanylidene-1,4-benzothiazin-4-yl)propanoate
PubChem CID129410145
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Nameethyl (2R)-2-(6-nitro-3-sulfanylidene-1,4-benzothiazin-4-yl)propanoate
SMILESCCOC(=O)[C@@H](C)N1C(=S)CSc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H14N2O4S2/c1-3-19-13(16)8(2)14-10-6-9(15(17)18)4-5-11(10)21-7-12(14)20/h4-6,8H,3,7H2,1-2H3/t8-/m1/s1
InChIKeyYTPPHVGPZZXWIO-MRVPVSSYSA-N
XLogP2.79
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.79
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-(6-nitro-3-sulfanylidene-1,4-benzothiazin-4-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-nitro-2H-thiochromen-3-yl)ethanone
CID 15055304
ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate
CID 11011775
ethyl 2-(6-amino-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(7-fluoro-6-nitro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate
CID 159939466
ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate
CID 3088540
ethyl (2R)-2-[(5E)-5-[[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126027576
ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate
CID 7665302
ethyl (2S)-2-[2-(4-nitrophenyl)-4,5,6,7-tetrahydroindol-1-yl]propanoate
CID 71605633
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl 3-(6-nitro-2,3-dihydroindazol-1-yl)propanoate
CID 66758994
ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate
CID 171248340
ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66578741
ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate
CID 10902846

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(6-nitro-3-sulfanylidene-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of ethyl (2R)-2-(6-nitro-3-sulfanylidene-1,4-benzothiazin-4-yl)propanoate (CID 129410145) is ethyl (2R)-2-(6-nitro-3-sulfanylidene-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for ethyl (2R)-2-(6-nitro-3-sulfanylidene-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for ethyl (2R)-2-(6-nitro-3-sulfanylidene-1,4-benzothiazin-4-yl)propanoate is CCOC(=O)[C@@H](C)N1C(=S)CSc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl (2R)-2-(6-nitro-3-sulfanylidene-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is YTPPHVGPZZXWIO-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-3-19-13(16)8(2)14-10-6-9(15(17)18)4-5-11(10)21-7-12(14)20/h4-6,8H,3,7H2,1-2H3/t8-/m1/s1.
What are the key properties of ethyl (2R)-2-(6-nitro-3-sulfanylidene-1,4-benzothiazin-4-yl)propanoate?
ethyl (2R)-2-(6-nitro-3-sulfanylidene-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 326.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(6-nitro-3-sulfanylidene-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 129410145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).