5-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzene-1,3-dicarboxylic acid

C14H14N2O6S — CID 91902474

IUPAC5-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzene-1,3-dicarboxylic acid
SMILESO=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)C(=S)N1CCOCC1
InChIInChI=1S/C14H14N2O6S/c17-11(12(23)16-1-3-22-4-2-16)15-10-6-8(13(18)19)5-9(7-10)14(20)21/h5-7H,1-4H2,(H,15,17)(H,18,19)(H,20,21)
InChIKeyXHNLFBVRHCWTEL-UHFFFAOYSA-N
MW338.34 g/mol
LogP0.68
Rot. Bonds3

About 5-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzene-1,3-dicarboxylic acid

5-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 91902474) has the molecular formula C14H14N2O6S and a molecular weight of 338.34 g/mol. Its IUPAC name is 5-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID91902474
Molecular FormulaC14H14N2O6S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Name5-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzene-1,3-dicarboxylic acid
SMILESO=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)C(=S)N1CCOCC1
InChIInChI=1S/C14H14N2O6S/c17-11(12(23)16-1-3-22-4-2-16)15-10-6-8(13(18)19)5-9(7-10)14(20)21/h5-7H,1-4H2,(H,15,17)(H,18,19)(H,20,21)
InChIKeyXHNLFBVRHCWTEL-UHFFFAOYSA-N
XLogP0.68
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzene-1,3-dicarboxylic acid 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

methyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate
CID 6421421
2-morpholin-4-yl-2-sulfanylidene-N-(2,4,5-trichlorophenyl)acetamide
CID 91902466
N-(2,6-difluorophenyl)-2-morpholin-4-yl-2-sulfanylideneacetamide
CID 59738066
N-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-yl-2-sulfanylideneacetamide
CID 91902538
N-[3-acetamido-5-(morpholine-4-carbonyl)phenyl]acetamide
CID 18105348
N-(2,3-dichlorophenyl)-2-morpholin-4-yl-2-sulfanylideneacetamide
CID 91902464
N-(3-acetylphenyl)morpholine-4-carbothioamide
CID 19653714
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-morpholin-4-yl-2-sulfanylideneacetamide
CID 91902509
5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid
CID 62760125
N-(3,5-dihydroxyphenyl)morpholine-4-carboxamide
CID 108895379
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-yl-2-sulfanylideneacetamide
CID 91902536
2-morpholin-4-yl-1-(4-phenylphenyl)-2-sulfanylideneethanone
CID 130430007

Frequently Asked Questions

What is the IUPAC name of 5-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzene-1,3-dicarboxylic acid (CID 91902474) is 5-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzene-1,3-dicarboxylic acid is O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)C(=S)N1CCOCC1.
What is the InChIKey of 5-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is XHNLFBVRHCWTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S/c17-11(12(23)16-1-3-22-4-2-16)15-10-6-8(13(18)19)5-9(7-10)14(20)21/h5-7H,1-4H2,(H,15,17)(H,18,19)(H,20,21).
What are the key properties of 5-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzene-1,3-dicarboxylic acid?
5-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 338.34 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 91902474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).