methyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]benzoate

C15H13NO4S — CID 135439509

IUPACmethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)c1ccc(O)cc1O
InChIInChI=1S/C15H13NO4S/c1-20-15(19)10-4-2-3-5-12(10)16-14(21)11-7-6-9(17)8-13(11)18/h2-8,17-18H,1H3,(H,16,21)
InChIKeyYGDZSHSKLPIIBJ-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.67
Rot. Bonds3

About methyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]benzoate

methyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]benzoate (PubChem CID 135439509) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]benzoate
PubChem CID135439509
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Namemethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)c1ccc(O)cc1O
InChIInChI=1S/C15H13NO4S/c1-20-15(19)10-4-2-3-5-12(10)16-14(21)11-7-6-9(17)8-13(11)18/h2-8,17-18H,1H3,(H,16,21)
InChIKeyYGDZSHSKLPIIBJ-UHFFFAOYSA-N
XLogP2.67
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
methyl 2-[[(2E)-2-hydroxyiminoacetyl]amino]benzoate
CID 6904179
ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate
CID 170842399
methyl 2-[(2-amino-4-fluorobenzoyl)amino]benzoate
CID 63109743
methyl 2-(2-methylprop-2-enoylamino)benzoate
CID 23293368
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
N-(2,4-difluorophenyl)-2,4-dihydroxybenzenecarbothioamide
CID 135433828
methyl 2-hydrazinylbenzoate;hydrochloride
CID 71758151
methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate
CID 1048295
methyl 2-(methylamino)benzoate;hydrochloride
CID 141440626
methyl 2-[[2-(4-hydroxy-N-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108512455

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]benzoate?
The IUPAC name of methyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]benzoate (CID 135439509) is methyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]benzoate?
The canonical SMILES for methyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]benzoate is COC(=O)c1ccccc1NC(=S)c1ccc(O)cc1O.
What is the InChIKey of methyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]benzoate?
The InChIKey is YGDZSHSKLPIIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-20-15(19)10-4-2-3-5-12(10)16-14(21)11-7-6-9(17)8-13(11)18/h2-8,17-18H,1H3,(H,16,21).
What are the key properties of methyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]benzoate?
methyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]benzoate has a molecular weight of 303.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]benzoate is sourced from PubChem (CID 135439509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).