methyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate

C14H16N2O4S — CID 6421421

IUPACmethyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=S)N2CCOCC2)cc1
InChIInChI=1S/C14H16N2O4S/c1-19-14(18)10-2-4-11(5-3-10)15-12(17)13(21)16-6-8-20-9-7-16/h2-5H,6-9H2,1H3,(H,15,17)
InChIKeyJDJOILWUQSHIPL-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.07
Rot. Bonds2

About methyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate

methyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate (PubChem CID 6421421) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate
PubChem CID6421421
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=S)N2CCOCC2)cc1
InChIInChI=1S/C14H16N2O4S/c1-19-14(18)10-2-4-11(5-3-10)15-12(17)13(21)16-6-8-20-9-7-16/h2-5H,6-9H2,1H3,(H,15,17)
InChIKeyJDJOILWUQSHIPL-UHFFFAOYSA-N
XLogP1.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(morpholine-4-carbothioyl)benzoate
CID 974575
methyl 4-[(3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate
CID 108943555
5-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzene-1,3-dicarboxylic acid
CID 91902474
methyl 4-[(2-morpholin-4-yl-2-oxoethyl)amino]benzoate
CID 26417352
ethyl 4-[(2-morpholin-4-yl-2-oxoacetyl)amino]benzoate
CID 2250451
methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate
CID 44902452
methyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
CID 21236218
methyl 4-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109252166
N-(2,6-difluorophenyl)-2-morpholin-4-yl-2-sulfanylideneacetamide
CID 59738066
methyl 4-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]benzoate
CID 109228503
2,2-dimethyl-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]propanamide
CID 17195011
ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 5296823

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate?
The IUPAC name of methyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate (CID 6421421) is methyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate?
The canonical SMILES for methyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate is COC(=O)c1ccc(NC(=O)C(=S)N2CCOCC2)cc1.
What is the InChIKey of methyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate?
The InChIKey is JDJOILWUQSHIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-19-14(18)10-2-4-11(5-3-10)15-12(17)13(21)16-6-8-20-9-7-16/h2-5H,6-9H2,1H3,(H,15,17).
What are the key properties of methyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate?
methyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate has a molecular weight of 308.36 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate is sourced from PubChem (CID 6421421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).